NPASS Natural Product

Natural Product: NPC35996

Natural Product ID:	NPC35996
Common Name:	(2S)-2-[[(2S)-2-[[(2S,3R)-3-Amino-2-Hydroxy-4-Phenylbutanoyl]Amino]-3-Methylbutanoyl]Amino]-3-Phenylpropanoic Acid
IUPAC Name:	(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
Synonyms:
Molecular Formula:	C24H31N3O5
Standard InCHIKey:	GGMURINELPSPEF-ANULTFPQSA-N
Standard InCHI:	InChI=1S/C24H31N3O5/c1-15(2)20(22(29)26-19(24(31)32)14-17-11-7-4-8-12-17)27-23(30)21(28)18(25)13-16-9-5-3-6-10-16/h3-12,15,18-21,28H,13-14,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t18-,19+,20+,21+/m1/s1
Canonical SMILES:	O[C@H](C(=N[C@H](C(=N[C@H](C(=O)O)Cc1ccccc1)O)C(C)C)O)[C@@H](Cc1ccccc1)N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO31680	Streptomyces mj716-m3	Species	Streptomycetaceae	Bacteria				StreptomeDB*
NPO31627	Streptomyces mj672-m3	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
GI50	56

Activity Type	# Activity
Cell Line	56

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC35996 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	73
0.1-0.2	397
0.2-0.3	1267
0.3-0.4	5473
0.4-0.5	17667
0.5-0.6	5176
0.6-0.7	656
0.7-0.8	160
0.8-0.85	13
0.85-0.9	5
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9565	High Similarity	NPC314992
0.9391	High Similarity	NPC2265
0.887	High Similarity	NPC319579
0.8718	High Similarity	NPC474584
0.856	High Similarity	NPC47667
0.8522	High Similarity	NPC327481
0.85	High Similarity	NPC197470
0.8475	Intermediate Similarity	NPC329011
0.8443	Intermediate Similarity	NPC237420
0.8361	Intermediate Similarity	NPC169328
0.8293	Intermediate Similarity	NPC310467
0.8261	Intermediate Similarity	NPC164859
0.8203	Intermediate Similarity	NPC477937
0.816	Intermediate Similarity	NPC45777
0.816	Intermediate Similarity	NPC478014
0.816	Intermediate Similarity	NPC478016
0.816	Intermediate Similarity	NPC478015
0.816	Intermediate Similarity	NPC477061
0.8016	Intermediate Similarity	NPC190663
0.8	Intermediate Similarity	NPC12730
0.7971	Intermediate Similarity	NPC315266
0.7891	Intermediate Similarity	NPC160493
0.7881	Intermediate Similarity	NPC88267
0.7881	Intermediate Similarity	NPC113326
0.7881	Intermediate Similarity	NPC194390
0.7881	Intermediate Similarity	NPC224610
0.7879	Intermediate Similarity	NPC325651
0.7874	Intermediate Similarity	NPC80150
0.7846	Intermediate Similarity	NPC4974
0.7826	Intermediate Similarity	NPC293628
0.7826	Intermediate Similarity	NPC10781
0.7826	Intermediate Similarity	NPC122493
0.7826	Intermediate Similarity	NPC324569
0.7761	Intermediate Similarity	NPC326966
0.7761	Intermediate Similarity	NPC246913
0.7708	Intermediate Similarity	NPC122590
0.7674	Intermediate Similarity	NPC71684
0.7667	Intermediate Similarity	NPC67043
0.7664	Intermediate Similarity	NPC127741
0.766	Intermediate Similarity	NPC314114
0.7619	Intermediate Similarity	NPC188010
0.7609	Intermediate Similarity	NPC132636
0.7597	Intermediate Similarity	NPC476183
0.7591	Intermediate Similarity	NPC314835
0.7554	Intermediate Similarity	NPC476259
0.7538	Intermediate Similarity	NPC476281
0.7538	Intermediate Similarity	NPC476184
0.752	Intermediate Similarity	NPC273814
0.7518	Intermediate Similarity	NPC52748
0.7517	Intermediate Similarity	NPC471527
0.75	Intermediate Similarity	NPC45191
0.75	Intermediate Similarity	NPC2501
0.75	Intermediate Similarity	NPC470545
0.7465	Intermediate Similarity	NPC209509
0.7463	Intermediate Similarity	NPC210950
0.7463	Intermediate Similarity	NPC199738
0.7447	Intermediate Similarity	NPC197682
0.7447	Intermediate Similarity	NPC161069
0.7445	Intermediate Similarity	NPC244866
0.7442	Intermediate Similarity	NPC470546
0.7436	Intermediate Similarity	NPC25565
0.7429	Intermediate Similarity	NPC307357
0.7429	Intermediate Similarity	NPC46098
0.7429	Intermediate Similarity	NPC268841
0.7424	Intermediate Similarity	NPC476278
0.7422	Intermediate Similarity	NPC470544
0.7413	Intermediate Similarity	NPC262077
0.741	Intermediate Similarity	NPC6570
0.741	Intermediate Similarity	NPC68865
0.7376	Intermediate Similarity	NPC168113
0.7373	Intermediate Similarity	NPC311242
0.7373	Intermediate Similarity	NPC473501
0.7373	Intermediate Similarity	NPC475439
0.7368	Intermediate Similarity	NPC63931
0.7368	Intermediate Similarity	NPC476260
0.7368	Intermediate Similarity	NPC476241
0.7355	Intermediate Similarity	NPC471317
0.735	Intermediate Similarity	NPC161972
0.735	Intermediate Similarity	NPC303045
0.7348	Intermediate Similarity	NPC27581
0.7324	Intermediate Similarity	NPC176226
0.7313	Intermediate Similarity	NPC476179
0.7313	Intermediate Similarity	NPC476125
0.7313	Intermediate Similarity	NPC474847
0.731	Intermediate Similarity	NPC105717
0.7279	Intermediate Similarity	NPC111428
0.7267	Intermediate Similarity	NPC197743
0.7267	Intermediate Similarity	NPC297145
0.7266	Intermediate Similarity	NPC33742
0.7254	Intermediate Similarity	NPC263493
0.7254	Intermediate Similarity	NPC269398
0.7241	Intermediate Similarity	NPC135121
0.7241	Intermediate Similarity	NPC138775
0.7222	Intermediate Similarity	NPC201244
0.7222	Intermediate Similarity	NPC477217
0.7219	Intermediate Similarity	NPC62104
0.7219	Intermediate Similarity	NPC1390
0.7218	Intermediate Similarity	NPC474862
0.7206	Intermediate Similarity	NPC319766
0.7203	Intermediate Similarity	NPC58674
0.7203	Intermediate Similarity	NPC139326
0.7203	Intermediate Similarity	NPC91953
0.7192	Intermediate Similarity	NPC471820
0.7192	Intermediate Similarity	NPC471821
0.7188	Intermediate Similarity	NPC1986
0.7188	Intermediate Similarity	NPC474544
0.7188	Intermediate Similarity	NPC276949
0.7188	Intermediate Similarity	NPC35850
0.7185	Intermediate Similarity	NPC101719
0.7183	Intermediate Similarity	NPC239762
0.7183	Intermediate Similarity	NPC163392
0.7174	Intermediate Similarity	NPC183722
0.7167	Intermediate Similarity	NPC322598
0.7164	Intermediate Similarity	NPC175726
0.7164	Intermediate Similarity	NPC474082
0.7164	Intermediate Similarity	NPC6975
0.7163	Intermediate Similarity	NPC6913
0.7163	Intermediate Similarity	NPC471265
0.7163	Intermediate Similarity	NPC471264
0.7161	Intermediate Similarity	NPC209463
0.7153	Intermediate Similarity	NPC473322
0.7153	Intermediate Similarity	NPC476978
0.7153	Intermediate Similarity	NPC296712
0.7134	Intermediate Similarity	NPC89831
0.7133	Intermediate Similarity	NPC197921
0.713	Intermediate Similarity	NPC325441
0.7121	Intermediate Similarity	NPC319950
0.7114	Intermediate Similarity	NPC473341
0.7114	Intermediate Similarity	NPC286551
0.7113	Intermediate Similarity	NPC178662
0.7113	Intermediate Similarity	NPC92784
0.7113	Intermediate Similarity	NPC476133
0.7113	Intermediate Similarity	NPC470884
0.7113	Intermediate Similarity	NPC98424
0.7111	Intermediate Similarity	NPC222466
0.7101	Intermediate Similarity	NPC478147
0.7097	Intermediate Similarity	NPC211551
0.7095	Intermediate Similarity	NPC7817
0.7095	Intermediate Similarity	NPC475168
0.7094	Intermediate Similarity	NPC226438
0.7092	Intermediate Similarity	NPC279045
0.7092	Intermediate Similarity	NPC113325
0.709	Intermediate Similarity	NPC291027
0.709	Intermediate Similarity	NPC169485
0.709	Intermediate Similarity	NPC317474
0.709	Intermediate Similarity	NPC213126
0.709	Intermediate Similarity	NPC84281
0.709	Intermediate Similarity	NPC252878
0.7083	Intermediate Similarity	NPC168861
0.7083	Intermediate Similarity	NPC469360
0.7083	Intermediate Similarity	NPC57976
0.708	Intermediate Similarity	NPC239990
0.708	Intermediate Similarity	NPC152850
0.708	Intermediate Similarity	NPC71933
0.708	Intermediate Similarity	NPC89923
0.708	Intermediate Similarity	NPC105114
0.7078	Intermediate Similarity	NPC471051
0.7078	Intermediate Similarity	NPC471052
0.7078	Intermediate Similarity	NPC471053
0.705	Intermediate Similarity	NPC255447
0.7044	Intermediate Similarity	NPC477462
0.7042	Intermediate Similarity	NPC43755
0.7042	Intermediate Similarity	NPC175870
0.7039	Intermediate Similarity	NPC56635
0.7037	Intermediate Similarity	NPC46427
0.7034	Intermediate Similarity	NPC323164
0.7032	Intermediate Similarity	NPC217804
0.7032	Intermediate Similarity	NPC22883
0.7032	Intermediate Similarity	NPC5719
0.7032	Intermediate Similarity	NPC210377
0.7029	Intermediate Similarity	NPC116057
0.7029	Intermediate Similarity	NPC472413
0.7027	Intermediate Similarity	NPC132771
0.7021	Intermediate Similarity	NPC228511
0.7015	Intermediate Similarity	NPC202521
0.7009	Intermediate Similarity	NPC172128
0.7009	Intermediate Similarity	NPC258627
0.7007	Intermediate Similarity	NPC65310
0.7007	Intermediate Similarity	NPC136453
0.7	Intermediate Similarity	NPC246079
0.6993	Remote Similarity	NPC287358
0.6986	Remote Similarity	NPC5620
0.6978	Remote Similarity	NPC69496
0.697	Remote Similarity	NPC254088
0.6954	Remote Similarity	NPC470902
0.695	Remote Similarity	NPC470392
0.695	Remote Similarity	NPC287401
0.6943	Remote Similarity	NPC63040
0.694	Remote Similarity	NPC200964
0.694	Remote Similarity	NPC476990
0.6935	Remote Similarity	NPC202613
0.6934	Remote Similarity	NPC474479
0.6933	Remote Similarity	NPC470274
0.6933	Remote Similarity	NPC162104
0.6933	Remote Similarity	NPC300443
0.6929	Remote Similarity	NPC157311
0.6928	Remote Similarity	NPC93343
0.6912	Remote Similarity	NPC472415
0.6908	Remote Similarity	NPC476268
0.6908	Remote Similarity	NPC469903

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC35996 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	78
0.1-0.2	236
0.2-0.3	637
0.3-0.4	1467
0.4-0.5	3647
0.5-0.6	2372
0.6-0.7	620
0.7-0.8	95
0.8-0.85	5
0.85-0.9	2
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9565	High Similarity	NPD2217	Approved
0.9565	High Similarity	NPD2218	Phase 2
0.8525	High Similarity	NPD4504	Clinical (unspecified phase)
0.85	High Similarity	NPD1348	Approved
0.839	Intermediate Similarity	NPD3644	Approved
0.839	Intermediate Similarity	NPD3642	Approved
0.839	Intermediate Similarity	NPD3643	Approved
0.8271	Intermediate Similarity	NPD6852	Discontinued
0.8231	Intermediate Similarity	NPD4738	Phase 2
0.7953	Intermediate Similarity	NPD2956	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD7828	Discontinued
0.7937	Intermediate Similarity	NPD5981	Approved
0.7829	Intermediate Similarity	NPD5108	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD9566	Approved
0.782	Intermediate Similarity	NPD3136	Phase 2
0.7786	Intermediate Similarity	NPD6302	Clinical (unspecified phase)
0.7681	Intermediate Similarity	NPD6864	Phase 2
0.7681	Intermediate Similarity	NPD6865	Phase 2
0.7667	Intermediate Similarity	NPD1040	Phase 2
0.7619	Intermediate Similarity	NPD7508	Discontinued
0.7612	Intermediate Similarity	NPD6359	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4677	Discontinued
0.7478	Intermediate Similarity	NPD1812	Approved
0.7478	Intermediate Similarity	NPD1814	Approved
0.7442	Intermediate Similarity	NPD4479	Discontinued
0.7407	Intermediate Similarity	NPD3626	Phase 3
0.7333	Intermediate Similarity	NPD4760	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD7978	Discontinued
0.7313	Intermediate Similarity	NPD5367	Discontinued
0.7311	Intermediate Similarity	NPD253	Approved
0.7308	Intermediate Similarity	NPD6093	Discontinued
0.7293	Intermediate Similarity	NPD2584	Suspended
0.7287	Intermediate Similarity	NPD5162	Approved
0.7286	Intermediate Similarity	NPD3528	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6119	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3881	Discontinued
0.7266	Intermediate Similarity	NPD8265	Approved
0.7266	Intermediate Similarity	NPD6623	Phase 3
0.7246	Intermediate Similarity	NPD5299	Approved
0.7246	Intermediate Similarity	NPD5581	Approved
0.7241	Intermediate Similarity	NPD8323	Discontinued
0.7234	Intermediate Similarity	NPD6294	Approved
0.7234	Intermediate Similarity	NPD6295	Approved
0.7226	Intermediate Similarity	NPD5263	Approved
0.7218	Intermediate Similarity	NPD5618	Discontinued
0.7218	Intermediate Similarity	NPD4706	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7342	Discontinued
0.7188	Intermediate Similarity	NPD1370	Approved
0.7188	Intermediate Similarity	NPD1371	Approved
0.7188	Intermediate Similarity	NPD1373	Approved
0.7188	Intermediate Similarity	NPD1374	Approved
0.7183	Intermediate Similarity	NPD6867	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD6866	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD3072	Approved
0.7164	Intermediate Similarity	NPD3071	Approved
0.7164	Intermediate Similarity	NPD3073	Approved
0.7164	Intermediate Similarity	NPD3880	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD6073	Approved
0.7153	Intermediate Similarity	NPD4175	Approved
0.7153	Intermediate Similarity	NPD4177	Approved
0.7152	Intermediate Similarity	NPD7749	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8416	Discontinued
0.7143	Intermediate Similarity	NPD5323	Approved
0.7133	Intermediate Similarity	NPD7450	Phase 2
0.7121	Intermediate Similarity	NPD4209	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD1066	Discontinued
0.7113	Intermediate Similarity	NPD6901	Phase 3
0.7105	Intermediate Similarity	NPD7495	Discontinued
0.7101	Intermediate Similarity	NPD4125	Approved
0.7099	Intermediate Similarity	NPD7522	Discontinued
0.7092	Intermediate Similarity	NPD8643	Discontinued
0.709	Intermediate Similarity	NPD2610	Approved
0.709	Intermediate Similarity	NPD2612	Approved
0.709	Intermediate Similarity	NPD3132	Approved
0.709	Intermediate Similarity	NPD2608	Approved
0.709	Intermediate Similarity	NPD3131	Approved
0.709	Intermediate Similarity	NPD4217	Approved
0.709	Intermediate Similarity	NPD4218	Approved
0.709	Intermediate Similarity	NPD4762	Approved
0.709	Intermediate Similarity	NPD4761	Approved
0.709	Intermediate Similarity	NPD4215	Approved
0.709	Intermediate Similarity	NPD2609	Approved
0.709	Intermediate Similarity	NPD2611	Approved
0.709	Intermediate Similarity	NPD4216	Approved
0.7071	Intermediate Similarity	NPD5729	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD6919	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD7613	Discontinued
0.7042	Intermediate Similarity	NPD8172	Phase 2
0.7042	Intermediate Similarity	NPD8173	Phase 2
0.7037	Intermediate Similarity	NPD6624	Discontinued
0.7029	Intermediate Similarity	NPD3040	Approved
0.7027	Intermediate Similarity	NPD6682	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD4153	Approved
0.7021	Intermediate Similarity	NPD5296	Approved
0.7007	Intermediate Similarity	NPD2159	Approved
0.7007	Intermediate Similarity	NPD2626	Approved
0.7007	Intermediate Similarity	NPD2625	Approved
0.7007	Intermediate Similarity	NPD2160	Approved
0.7007	Intermediate Similarity	NPD2887	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD2627	Approved
0.7007	Intermediate Similarity	NPD2628	Approved
0.7	Intermediate Similarity	NPD5982	Phase 2
0.7	Intermediate Similarity	NPD747	Discontinued
0.6993	Remote Similarity	NPD4214	Discontinued
0.6978	Remote Similarity	NPD4676	Approved
0.6978	Remote Similarity	NPD2613	Approved
0.6966	Remote Similarity	NPD8076	Discontinued
0.696	Remote Similarity	NPD999	Phase 2
0.6957	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4151	Approved
0.6944	Remote Similarity	NPD5301	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3400	Discontinued
0.6934	Remote Similarity	NPD6325	Discontinued
0.6928	Remote Similarity	NPD7105	Phase 1
0.6923	Remote Similarity	NPD5725	Approved
0.6917	Remote Similarity	NPD4814	Discontinued
0.6913	Remote Similarity	NPD6088	Approved
0.6894	Remote Similarity	NPD9568	Approved
0.6894	Remote Similarity	NPD4574	Approved
0.6894	Remote Similarity	NPD4576	Approved
0.6891	Remote Similarity	NPD6690	Approved
0.6887	Remote Similarity	NPD7523	Phase 3
0.6885	Remote Similarity	NPD9612	Approved
0.6885	Remote Similarity	NPD9609	Approved
0.6885	Remote Similarity	NPD9611	Approved
0.6883	Remote Similarity	NPD8019	Approved
0.6879	Remote Similarity	NPD7908	Discontinued
0.687	Remote Similarity	NPD1711	Phase 2
0.6863	Remote Similarity	NPD8417	Discontinued
0.686	Remote Similarity	NPD2507	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD3908	Approved
0.6853	Remote Similarity	NPD555	Phase 2
0.6849	Remote Similarity	NPD4152	Approved
0.6846	Remote Similarity	NPD2607	Approved
0.6842	Remote Similarity	NPD6360	Discontinued
0.6835	Remote Similarity	NPD3604	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD3087	Approved
0.6831	Remote Similarity	NPD3090	Approved
0.6831	Remote Similarity	NPD3614	Approved
0.6831	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD2574	Discontinued
0.6831	Remote Similarity	NPD2566	Approved
0.6831	Remote Similarity	NPD3615	Approved
0.6831	Remote Similarity	NPD4746	Phase 3
0.6831	Remote Similarity	NPD2571	Approved
0.6831	Remote Similarity	NPD3616	Approved
0.6831	Remote Similarity	NPD4745	Approved
0.6831	Remote Similarity	NPD3088	Approved
0.6831	Remote Similarity	NPD2570	Approved
0.6831	Remote Similarity	NPD2573	Approved
0.6831	Remote Similarity	NPD3089	Approved
0.6831	Remote Similarity	NPD259	Phase 1
0.6829	Remote Similarity	NPD1067	Discontinued
0.6828	Remote Similarity	NPD4158	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD1018	Approved
0.6812	Remote Similarity	NPD2198	Approved
0.6812	Remote Similarity	NPD2199	Approved
0.6803	Remote Similarity	NPD6681	Discovery
0.6797	Remote Similarity	NPD3455	Phase 2
0.6791	Remote Similarity	NPD2617	Discontinued
0.6786	Remote Similarity	NPD9569	Approved
0.6786	Remote Similarity	NPD5204	Approved
0.6781	Remote Similarity	NPD9570	Approved
0.6779	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD467	Phase 1
0.6772	Remote Similarity	NPD5705	Approved
0.6772	Remote Similarity	NPD5704	Approved
0.6772	Remote Similarity	NPD5706	Approved
0.6767	Remote Similarity	NPD3123	Discovery
0.6765	Remote Similarity	NPD4136	Approved
0.6765	Remote Similarity	NPD4135	Approved
0.6765	Remote Similarity	NPD4106	Approved
0.6763	Remote Similarity	NPD2585	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD3606	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD3632	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD4621	Approved
0.6761	Remote Similarity	NPD4619	Approved
0.6757	Remote Similarity	NPD6860	Clinical (unspecified phase)
0.675	Remote Similarity	NPD7608	Discontinued
0.6746	Remote Similarity	NPD311	Approved
0.6746	Remote Similarity	NPD310	Approved
0.6746	Remote Similarity	NPD314	Approved
0.6746	Remote Similarity	NPD315	Approved
0.6746	Remote Similarity	NPD10	Approved
0.6746	Remote Similarity	NPD309	Approved
0.6742	Remote Similarity	NPD2635	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD5157	Phase 1
0.6739	Remote Similarity	NPD5159	Phase 2
0.6739	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD4620	Approved
0.6738	Remote Similarity	NPD5203	Approved
0.6738	Remote Similarity	NPD5201	Approved
0.6738	Remote Similarity	NPD4617	Approved
0.6736	Remote Similarity	NPD4685	Phase 3
0.6736	Remote Similarity	NPD4686	Approved
0.6736	Remote Similarity	NPD4684	Phase 3

Structure

CID35996 OpenBabel06191715362D 32 33 0 0 1 0 0 0 0 0999 V2000 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 1 0 0 0 19 14 1 6 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 15 1 1 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 6 0 0 0 22 26 2 3 0 0 0 22 29 1 0 0 0 0 23 27 2 3 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3075601
ChEMBL	CHEMBL1991597
ZINC

Physicochemical Properties

Molecular Weight:	441.23
ALogP:	-1.4372
MLogP:	3.22
XLogP:	3.445
# Rotatable Bonds:	18
Polar Surface Area:	148.73
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	32

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