NPASS Natural Product

Natural Product: NPC127996

Natural Product ID:	NPC127996
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H32N2O6
Standard InCHIKey:	CXBGOBGJHGGWIE-ACSXSLCXSA-N
Standard InCHI:	InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
Canonical SMILES:	COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3
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
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota				HerDing*
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
GI50	58

Activity Type	# Activity
Cell Line	58

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	183231.44	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	170608.24	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	59020.11	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	46238.1	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	89330.55	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	99540.54	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	131219.99	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	101859.14	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	102093.95	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	81283.05	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	170608.24	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	155596.56	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	19453.6	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	139636.84	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	57543.99	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	97949	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50	172186.86	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	93756.2	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	35399.73	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	GI50	14521.12	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	182389.57	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	100693.17	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	161808	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	51286.14	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	75335.56	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	137720.95	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	172186.86	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	147231.25	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	151008.02	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	140281.37	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	142889.4	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	177418.95	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	15523.87	nM	PubChem BioAssay data set
NPT552	Cell Line	P388/ADR	Mus musculus	GI50	95279.62	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	152054.75	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	185353.16	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	171790.84	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	195433.95	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	131825.67	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	132434.15	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	199986.19	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	96827.79	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	184926.86	nM	PubChem BioAssay data set
NPT738	Cell Line	SN12K1	Homo sapiens	GI50	192752.49	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	199986.19	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 NPC127996 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	238
0.1-0.2	1119
0.2-0.3	3070
0.3-0.4	8639
0.4-0.5	5632
0.5-0.6	10758
0.6-0.7	1287
0.7-0.8	117
0.8-0.85	25
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9005	High Similarity	NPC222046
0.9005	High Similarity	NPC288110
0.8702	High Similarity	NPC473458
0.8524	High Similarity	NPC471513
0.8431	Intermediate Similarity	NPC119722
0.8358	Intermediate Similarity	NPC475147
0.8325	Intermediate Similarity	NPC473375
0.8325	Intermediate Similarity	NPC97100
0.8311	Intermediate Similarity	NPC477395
0.8284	Intermediate Similarity	NPC475133
0.8271	Intermediate Similarity	NPC477397
0.8267	Intermediate Similarity	NPC87714
0.8235	Intermediate Similarity	NPC477393
0.8214	Intermediate Similarity	NPC22476
0.8182	Intermediate Similarity	NPC126556
0.8161	Intermediate Similarity	NPC477396
0.8155	Intermediate Similarity	NPC269449
0.8152	Intermediate Similarity	NPC10653
0.8152	Intermediate Similarity	NPC318525
0.8119	Intermediate Similarity	NPC232600
0.809	Intermediate Similarity	NPC221687
0.8084	Intermediate Similarity	NPC19175
0.8082	Intermediate Similarity	NPC291173
0.8077	Intermediate Similarity	NPC159815
0.8057	Intermediate Similarity	NPC77777
0.8048	Intermediate Similarity	NPC234772
0.803	Intermediate Similarity	NPC203628
0.8028	Intermediate Similarity	NPC128476
0.8009	Intermediate Similarity	NPC195636
0.798	Intermediate Similarity	NPC67904
0.796	Intermediate Similarity	NPC303214
0.7926	Intermediate Similarity	NPC470480
0.7902	Intermediate Similarity	NPC469722
0.7897	Intermediate Similarity	NPC476069
0.7854	Intermediate Similarity	NPC471512
0.7834	Intermediate Similarity	NPC477394
0.7834	Intermediate Similarity	NPC231924
0.7833	Intermediate Similarity	NPC237901
0.7833	Intermediate Similarity	NPC195788
0.7805	Intermediate Similarity	NPC138830
0.7805	Intermediate Similarity	NPC127178
0.78	Intermediate Similarity	NPC474059
0.78	Intermediate Similarity	NPC5630
0.7778	Intermediate Similarity	NPC46259
0.7746	Intermediate Similarity	NPC189661
0.7745	Intermediate Similarity	NPC161804
0.7705	Intermediate Similarity	NPC260909
0.7703	Intermediate Similarity	NPC195787
0.7703	Intermediate Similarity	NPC246140
0.7653	Intermediate Similarity	NPC10732
0.7634	Intermediate Similarity	NPC476220
0.7634	Intermediate Similarity	NPC160113
0.7621	Intermediate Similarity	NPC100863
0.76	Intermediate Similarity	NPC52262
0.7594	Intermediate Similarity	NPC477160
0.7561	Intermediate Similarity	NPC243626
0.7549	Intermediate Similarity	NPC473004
0.7533	Intermediate Similarity	NPC151171
0.7525	Intermediate Similarity	NPC21425
0.7522	Intermediate Similarity	NPC154922
0.7511	Intermediate Similarity	NPC115588
0.7511	Intermediate Similarity	NPC469452
0.75	Intermediate Similarity	NPC476258
0.75	Intermediate Similarity	NPC148124
0.75	Intermediate Similarity	NPC469450
0.75	Intermediate Similarity	NPC304837
0.7488	Intermediate Similarity	NPC14339
0.7455	Intermediate Similarity	NPC99724
0.7446	Intermediate Similarity	NPC329932
0.7444	Intermediate Similarity	NPC248903
0.7443	Intermediate Similarity	NPC219397
0.7435	Intermediate Similarity	NPC469451
0.7432	Intermediate Similarity	NPC122886
0.7412	Intermediate Similarity	NPC131977
0.7407	Intermediate Similarity	NPC470481
0.7407	Intermediate Similarity	NPC470482
0.7399	Intermediate Similarity	NPC476436
0.7399	Intermediate Similarity	NPC26928
0.7393	Intermediate Similarity	NPC1464
0.7391	Intermediate Similarity	NPC230313
0.738	Intermediate Similarity	NPC301501
0.7379	Intermediate Similarity	NPC204970
0.7371	Intermediate Similarity	NPC477161
0.7368	Intermediate Similarity	NPC138615
0.7368	Intermediate Similarity	NPC132874
0.7368	Intermediate Similarity	NPC218733
0.7368	Intermediate Similarity	NPC265642
0.7361	Intermediate Similarity	NPC82541
0.7359	Intermediate Similarity	NPC113455
0.734	Intermediate Similarity	NPC473007
0.7339	Intermediate Similarity	NPC120239
0.7327	Intermediate Similarity	NPC116178
0.7311	Intermediate Similarity	NPC473005
0.7301	Intermediate Similarity	NPC223242
0.7294	Intermediate Similarity	NPC217903
0.7294	Intermediate Similarity	NPC473006
0.7291	Intermediate Similarity	NPC97584
0.7282	Intermediate Similarity	NPC22689
0.7282	Intermediate Similarity	NPC473008
0.7282	Intermediate Similarity	NPC105055
0.7256	Intermediate Similarity	NPC478075
0.7246	Intermediate Similarity	NPC28510
0.7243	Intermediate Similarity	NPC470484
0.7237	Intermediate Similarity	NPC476429
0.7237	Intermediate Similarity	NPC139373
0.7229	Intermediate Similarity	NPC470785
0.7229	Intermediate Similarity	NPC474183
0.722	Intermediate Similarity	NPC262725
0.7215	Intermediate Similarity	NPC321166
0.7214	Intermediate Similarity	NPC186669
0.7207	Intermediate Similarity	NPC153923
0.7207	Intermediate Similarity	NPC37957
0.7198	Intermediate Similarity	NPC473569
0.7186	Intermediate Similarity	NPC184680
0.7177	Intermediate Similarity	NPC470485
0.7177	Intermediate Similarity	NPC203972
0.7163	Intermediate Similarity	NPC268077
0.7155	Intermediate Similarity	NPC470784
0.715	Intermediate Similarity	NPC477186
0.7107	Intermediate Similarity	NPC313757
0.7103	Intermediate Similarity	NPC471489
0.7097	Intermediate Similarity	NPC198160
0.7081	Intermediate Similarity	NPC470483
0.7075	Intermediate Similarity	NPC90967
0.7071	Intermediate Similarity	NPC70172
0.7071	Intermediate Similarity	NPC133609
0.707	Intermediate Similarity	NPC474077
0.7067	Intermediate Similarity	NPC329830
0.7067	Intermediate Similarity	NPC230098
0.7064	Intermediate Similarity	NPC205926
0.7056	Intermediate Similarity	NPC474427
0.7056	Intermediate Similarity	NPC293458
0.7053	Intermediate Similarity	NPC474746
0.7053	Intermediate Similarity	NPC475981
0.7042	Intermediate Similarity	NPC189079
0.7042	Intermediate Similarity	NPC17677
0.7037	Intermediate Similarity	NPC207971
0.7022	Intermediate Similarity	NPC128115
0.7019	Intermediate Similarity	NPC14994
0.7018	Intermediate Similarity	NPC266994
0.7014	Intermediate Similarity	NPC94499
0.7009	Intermediate Similarity	NPC182853
0.7	Intermediate Similarity	NPC33507
0.7	Intermediate Similarity	NPC25401
0.7	Intermediate Similarity	NPC25961
0.7	Intermediate Similarity	NPC1820
0.6995	Remote Similarity	NPC66909
0.6991	Remote Similarity	NPC286135
0.699	Remote Similarity	NPC123241
0.699	Remote Similarity	NPC159963
0.6976	Remote Similarity	NPC39822
0.6976	Remote Similarity	NPC474470
0.697	Remote Similarity	NPC473781
0.697	Remote Similarity	NPC35390
0.697	Remote Similarity	NPC470631
0.6968	Remote Similarity	NPC295479
0.6968	Remote Similarity	NPC220241
0.6963	Remote Similarity	NPC23080
0.6963	Remote Similarity	NPC193906
0.6961	Remote Similarity	NPC127082
0.6959	Remote Similarity	NPC473460
0.6957	Remote Similarity	NPC74216
0.6952	Remote Similarity	NPC174629
0.6944	Remote Similarity	NPC254045
0.6944	Remote Similarity	NPC64576
0.6944	Remote Similarity	NPC469732
0.6944	Remote Similarity	NPC201055
0.6944	Remote Similarity	NPC472329
0.6944	Remote Similarity	NPC151470
0.6944	Remote Similarity	NPC472330
0.694	Remote Similarity	NPC473486
0.694	Remote Similarity	NPC475316
0.6933	Remote Similarity	NPC87560
0.6933	Remote Similarity	NPC195120
0.6933	Remote Similarity	NPC473041
0.6933	Remote Similarity	NPC303658
0.6927	Remote Similarity	NPC321211
0.6923	Remote Similarity	NPC476651
0.6916	Remote Similarity	NPC474432
0.6916	Remote Similarity	NPC472191
0.6916	Remote Similarity	NPC475713
0.6916	Remote Similarity	NPC118189
0.691	Remote Similarity	NPC473105
0.6909	Remote Similarity	NPC330683
0.6909	Remote Similarity	NPC329567
0.6908	Remote Similarity	NPC474745
0.6906	Remote Similarity	NPC30749
0.6905	Remote Similarity	NPC471303
0.69	Remote Similarity	NPC469479
0.69	Remote Similarity	NPC52059
0.69	Remote Similarity	NPC470069
0.69	Remote Similarity	NPC299582
0.6897	Remote Similarity	NPC139085
0.6897	Remote Similarity	NPC214626
0.6897	Remote Similarity	NPC251212
0.6893	Remote Similarity	NPC5167
0.6893	Remote Similarity	NPC85613
0.6889	Remote Similarity	NPC473837
0.6887	Remote Similarity	NPC226708
0.6886	Remote Similarity	NPC250960

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC127996 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	169
0.1-0.2	576
0.2-0.3	804
0.3-0.4	1708
0.4-0.5	2540
0.5-0.6	2681
0.6-0.7	642
0.7-0.8	41
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7833	Intermediate Similarity	NPD8467	Approved
0.7833	Intermediate Similarity	NPD8465	Approved
0.7833	Intermediate Similarity	NPD8428	Approved
0.7833	Intermediate Similarity	NPD8429	Approved
0.7833	Intermediate Similarity	NPD8427	Approved
0.7833	Intermediate Similarity	NPD8466	Approved
0.7705	Intermediate Similarity	NPD8425	Approved
0.7705	Intermediate Similarity	NPD8460	Approved
0.7705	Intermediate Similarity	NPD8459	Approved
0.7705	Intermediate Similarity	NPD8426	Approved
0.751	Intermediate Similarity	NPD8364	Approved
0.751	Intermediate Similarity	NPD8363	Approved
0.7488	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7449	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7406	Intermediate Similarity	NPD3298	Approved
0.7399	Intermediate Similarity	NPD7186	Phase 3
0.7373	Intermediate Similarity	NPD8489	Phase 1
0.7313	Intermediate Similarity	NPD6211	Clinical (unspecified phase)
0.7311	Intermediate Similarity	NPD956	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD3297	Approved
0.7207	Intermediate Similarity	NPD5496	Approved
0.7192	Intermediate Similarity	NPD7149	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5582	Discontinued
0.715	Intermediate Similarity	NPD6365	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD7560	Approved
0.7123	Intermediate Similarity	NPD4493	Discontinued
0.7103	Intermediate Similarity	NPD6238	Discontinued
0.7091	Intermediate Similarity	NPD7178	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD5860	Discontinued
0.7067	Intermediate Similarity	NPD7805	Phase 3
0.7064	Intermediate Similarity	NPD4859	Phase 1
0.7056	Intermediate Similarity	NPD6625	Approved
0.7051	Intermediate Similarity	NPD7174	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD683	Approved
0.7044	Intermediate Similarity	NPD5313	Approved
0.7044	Intermediate Similarity	NPD5312	Approved
0.7042	Intermediate Similarity	NPD4668	Phase 2
0.704	Intermediate Similarity	NPD3940	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3984	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3983	Phase 3
0.7	Intermediate Similarity	NPD6457	Approved
0.6995	Remote Similarity	NPD2975	Approved
0.6995	Remote Similarity	NPD2974	Approved
0.6995	Remote Similarity	NPD2973	Approved
0.6986	Remote Similarity	NPD4082	Approved
0.6985	Remote Similarity	NPD4796	Discontinued
0.6982	Remote Similarity	NPD4455	Discontinued
0.6977	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD3793	Phase 3
0.6957	Remote Similarity	NPD7280	Phase 3
0.6957	Remote Similarity	NPD7281	Phase 3
0.6947	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD3450	Approved
0.6944	Remote Similarity	NPD2493	Approved
0.6944	Remote Similarity	NPD2494	Approved
0.6944	Remote Similarity	NPD3452	Approved
0.6941	Remote Similarity	NPD7263	Phase 2
0.6941	Remote Similarity	NPD4596	Phase 1
0.6937	Remote Similarity	NPD3888	Discontinued
0.693	Remote Similarity	NPD6874	Approved
0.6923	Remote Similarity	NPD3893	Discontinued
0.6919	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD2907	Approved
0.6909	Remote Similarity	NPD2906	Approved
0.6907	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD4580	Approved
0.6884	Remote Similarity	NPD1743	Approved
0.6884	Remote Similarity	NPD4420	Approved
0.6884	Remote Similarity	NPD1742	Approved
0.6884	Remote Similarity	NPD19	Approved
0.6878	Remote Similarity	NPD5600	Discontinued
0.6872	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD4492	Approved
0.6861	Remote Similarity	NPD4494	Approved
0.6853	Remote Similarity	NPD6199	Discontinued
0.685	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4583	Approved
0.6849	Remote Similarity	NPD4582	Approved
0.6845	Remote Similarity	NPD7479	Phase 2
0.6838	Remote Similarity	NPD6723	Discontinued
0.6835	Remote Similarity	NPD5005	Approved
0.6835	Remote Similarity	NPD5006	Approved
0.6828	Remote Similarity	NPD2899	Discontinued
0.6816	Remote Similarity	NPD1945	Phase 1
0.6814	Remote Similarity	NPD2246	Approved
0.6814	Remote Similarity	NPD2248	Approved
0.6808	Remote Similarity	NPD7296	Approved
0.6804	Remote Similarity	NPD4004	Approved
0.6804	Remote Similarity	NPD4002	Approved
0.68	Remote Similarity	NPD7559	Phase 2
0.6781	Remote Similarity	NPD4981	Phase 2
0.6781	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD4373	Phase 2
0.6763	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2488	Approved
0.6761	Remote Similarity	NPD2490	Approved
0.6759	Remote Similarity	NPD4604	Approved
0.6759	Remote Similarity	NPD4605	Approved
0.6757	Remote Similarity	NPD3472	Approved
0.6757	Remote Similarity	NPD4022	Approved
0.6745	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6729	Remote Similarity	NPD5937	Approved
0.6725	Remote Similarity	NPD3437	Discontinued
0.6723	Remote Similarity	NPD7797	Approved
0.6723	Remote Similarity	NPD7796	Approved
0.6715	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD3416	Discontinued
0.6698	Remote Similarity	NPD7262	Phase 1
0.6697	Remote Similarity	NPD6644	Discontinued
0.6696	Remote Similarity	NPD3372	Discontinued
0.6694	Remote Similarity	NPD7955	Approved
0.6694	Remote Similarity	NPD7956	Approved
0.6682	Remote Similarity	NPD8027	Approved
0.6682	Remote Similarity	NPD6851	Approved
0.6682	Remote Similarity	NPD6853	Approved
0.6682	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD6962	Phase 2
0.6667	Remote Similarity	NPD7256	Discontinued
0.6667	Remote Similarity	NPD6997	Phase 2
0.6652	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD7497	Discontinued
0.6652	Remote Similarity	NPD3592	Approved
0.6652	Remote Similarity	NPD3591	Approved
0.6652	Remote Similarity	NPD4897	Phase 2
0.6638	Remote Similarity	NPD3912	Discontinued
0.6638	Remote Similarity	NPD4952	Phase 3
0.6636	Remote Similarity	NPD7476	Discontinued
0.6636	Remote Similarity	NPD5928	Phase 1
0.6635	Remote Similarity	NPD2971	Approved
0.6635	Remote Similarity	NPD2968	Approved
0.6634	Remote Similarity	NPD7315	Approved
0.6622	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD5938	Phase 3
0.6611	Remote Similarity	NPD7048	Phase 3
0.6611	Remote Similarity	NPD4846	Phase 2
0.6609	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD2216	Approved
0.6602	Remote Similarity	NPD2215	Approved
0.6594	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD7906	Approved
0.6589	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6586	Remote Similarity	NPD8461	Discontinued
0.6585	Remote Similarity	NPD6107	Approved
0.6585	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD6357	Discontinued
0.658	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD3634	Approved
0.6574	Remote Similarity	NPD3633	Approved
0.6573	Remote Similarity	NPD6340	Approved
0.6573	Remote Similarity	NPD6339	Approved
0.6571	Remote Similarity	NPD6297	Approved
0.6567	Remote Similarity	NPD7279	Phase 2
0.6567	Remote Similarity	NPD7278	Phase 2
0.6566	Remote Similarity	NPD8330	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD7827	Phase 1
0.6561	Remote Similarity	NPD7803	Approved
0.6561	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.656	Remote Similarity	NPD3964	Approved
0.6558	Remote Similarity	NPD2845	Phase 2
0.6558	Remote Similarity	NPD2843	Phase 2
0.6557	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD5183	Approved
0.6553	Remote Similarity	NPD5186	Approved
0.6552	Remote Similarity	NPD5506	Approved
0.6552	Remote Similarity	NPD5507	Approved
0.6552	Remote Similarity	NPD7907	Approved
0.655	Remote Similarity	NPD5562	Approved
0.655	Remote Similarity	NPD8149	Discontinued
0.655	Remote Similarity	NPD5561	Approved
0.6547	Remote Similarity	NPD4040	Phase 1
0.6545	Remote Similarity	NPD5608	Approved
0.6545	Remote Similarity	NPD7565	Approved
0.6545	Remote Similarity	NPD5609	Approved
0.6544	Remote Similarity	NPD5610	Approved
0.6538	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7302	Phase 3
0.6533	Remote Similarity	NPD7300	Phase 3
0.6532	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD8358	Approved
0.6528	Remote Similarity	NPD5994	Discontinued
0.6524	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD3003	Approved
0.6517	Remote Similarity	NPD6677	Suspended
0.6516	Remote Similarity	NPD6519	Phase 2
0.6509	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD2681	Approved
0.6505	Remote Similarity	NPD2680	Approved
0.6502	Remote Similarity	NPD6716	Phase 1
0.6502	Remote Similarity	NPD6517	Phase 3
0.65	Remote Similarity	NPD5811	Approved

Structure

CID127996 OpenBabel06191715482D 33 37 0 0 1 0 0 0 0 0999 V2000 -2.0863 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 3.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 -3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -1.8392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7964 -0.4598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7962 -0.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 1.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -1.3793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7963 -1.3796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5931 -0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -2.7388 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2503 0.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 2.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 0.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 2.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 3 26 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 28 2 0 0 0 0 15 33 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 6 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 1 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 22 29 2 0 0 0 0 22 32 1 0 0 0 0 23 6 1 6 0 0 0 24 11 1 1 0 0 0 25 30 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	260535
ChEMBL	CHEMBL2001832
ZINC

Physicochemical Properties

Molecular Weight:	456.23
ALogP:	-0.5756
MLogP:	3.33
XLogP:	1.539
# Rotatable Bonds:	12
Polar Surface Area:	88.54
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	33

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