NPASS Natural Product

Natural Product: NPC17772

Natural Product ID:	NPC17772
Common Name:	Isobrucein B
IUPAC Name:
Synonyms:	NSC-238181
Molecular Formula:	C23H28O11
Standard InCHIKey:	WAYNIXHIORQRDI-RWLFMTGCSA-N
Standard InCHI:	InChI=1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
Canonical SMILES:	COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C
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
NPO33214	cedronia granatensis	Species	NA	NA				PMID[1517739]

Biological Activity

Activity Type	# Activity
GI50	1
Others	60

Activity Type	# Activity
Cell Line	56
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT407	Cell Line	COLO 205	Homo sapiens	LC50	=	5754.4	nM	26341134
NPT391	Cell Line	HCC 2998	Homo sapiens	LC50	=	1584.89	nM	16933880
NPT576	Cell Line	DMS-114	Homo sapiens	LC50	=	1905.46	nM	16933880
NPT572	Cell Line	DMS-273	Homo sapiens	LC50	=	2691.53	nM	16933880
NPT455	Cell Line	NCI-H522	Homo sapiens	LC50	=	6165.95	nM	11277769
NPT2	Others	Unspecified		LC50	=	42657.95	nM	11277769
NPT397	Cell Line	NCI-H460	Homo sapiens	LC50	=	14125.38	nM	11277769
NPT405	Cell Line	NCI-H226	Homo sapiens	LC50	=	14125.38	nM	11277769
NPT370	Cell Line	NCI-H23	Homo sapiens	LC50	=	3467.37	nM	11277769
NPT2	Others	Unspecified		GI50	=	100	nM	23190013
NPT148	Cell Line	HCT-15	Homo sapiens	LC50	=	33113.11	nM	Open TG-GATES in vivo data: Biochemistry
NPT393	Cell Line	HCT-116	Homo sapiens	LC50	=	18197.01	nM	Open TG-GATES in vivo data: Biochemistry
NPT386	Cell Line	KM12	Homo sapiens	LC50	=	20892.96	nM	Open TG-GATES in vivo data: Biochemistry
NPT139	Cell Line	HT-29	Homo sapiens	LC50	=	42657.95	nM	Open TG-GATES in vivo data: Biochemistry
NPT323	Cell Line	SW-620	Homo sapiens	LC50	=	39810.72	nM	Open TG-GATES in vivo data: Biochemistry
NPT399	Cell Line	SF-295	Homo sapiens	LC50	=	32359.37	nM	Open TG-GATES in vivo data: Biochemistry
NPT395	Cell Line	SF-268	Homo sapiens	LC50	=	40738.03	nM	Open TG-GATES in vivo data: Biochemistry
NPT383	Cell Line	SNB-19	Homo sapiens	LC50	=	42657.95	nM	Open TG-GATES in vivo data: Biochemistry
NPT374	Cell Line	SF-539	Homo sapiens	LC50	=	1288.25	nM	Open TG-GATES in vivo data: Biochemistry
NPT575	Cell Line	KM-20L2	Homo sapiens	LC50	=	42657.95	nM	Open TG-GATES in vivo data: Hematology
NPT368	Cell Line	SN12C	Homo sapiens	LC50	=	42657.95	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	LC50	=	42657.95	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	LC50	=	42657.95	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	LC50	=	42657.95	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	LC50	=	4786.3	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	LC50	=	42657.95	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		LC50	=	42657.95	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	LC50	=	42657.95	nM	DrugMatrix in vitro pharmacology data
NPT732	Cell Line	HOP-18	Homo sapiens	LC50	=	42657.95	nM	26112446
NPT394	Cell Line	EKVX	Homo sapiens	LC50	=	42657.95	nM	26260336
NPT81	Cell Line	A549	Homo sapiens	LC50	=	42657.95	nM	26260336
NPT385	Cell Line	SR	Homo sapiens	LC50	=	42657.95	nM	26372075
NPT389	Cell Line	RPMI-8226	Homo sapiens	LC50	=	42657.95	nM	27105027
NPT112	Cell Line	MOLT-4	Homo sapiens	LC50	=	42657.95	nM	27105027
NPT111	Cell Line	K562	Homo sapiens	LC50	=	10964.78	nM	12941319
NPT116	Cell Line	HL-60	Homo sapiens	LC50	=	346.74	nM	12941319
NPT372	Cell Line	HOP-92	Homo sapiens	LC50	=	42657.95	nM	9046330
NPT379	Cell Line	HOP-62	Homo sapiens	LC50	=	42657.95	nM	9871543
NPT170	Cell Line	SK-MEL-28	Homo sapiens	LC50	=	3388.44	nM	18625771
NPT373	Cell Line	SK-MEL-5	Homo sapiens	LC50	=	2089.3	nM	18625771
NPT392	Cell Line	SNB-75	Homo sapiens	LC50	=	14125.38	nM	18625771
NPT578	Cell Line	SNB-78	Homo sapiens	LC50	=	42657.95	nM	20585132
NPT380	Cell Line	U-251	Homo sapiens	LC50	=	42657.95	nM	20585132
NPT574	Cell Line	XF498	Homo sapiens	LC50	=	12022.64	nM	20585132
NPT375	Cell Line	Malme-3M	Homo sapiens	LC50	=	3019.95	nM	20585132
NPT387	Cell Line	M14	Homo sapiens	LC50	=	2290.87	nM	20585132
NPT147	Cell Line	SK-MEL-2	Homo sapiens	LC50	=	7079.46	nM	20585132
NPT406	Cell Line	RXF 393	Homo sapiens	LC50	=	10000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	LC50	=	42657.95	nM	23787289
NPT2	Others	Unspecified		LC50	=	33113.11	nM	20408555
NPT377	Cell Line	OVCAR-3	Homo sapiens	LC50	=	42657.95	nM	21043460
NPT458	Cell Line	IGROV-1	Homo sapiens	LC50	=	42657.95	nM	21043460
NPT398	Cell Line	UACC-62	Homo sapiens	LC50	=	5370.32	nM	21043460
NPT403	Cell Line	UACC-257	Homo sapiens	LC50	=	20892.96	nM	25419978
NPT146	Cell Line	SK-OV-3	Homo sapiens	LC50	=	42657.95	nM	25419978
NPT381	Cell Line	OVCAR-8	Homo sapiens	LC50	=	21877.62	nM	19761234
NPT382	Cell Line	OVCAR-5	Homo sapiens	LC50	=	42657.95	nM	19761234
NPT456	Cell Line	OVCAR-4	Homo sapiens	LC50	=	10964.78	nM	22445674
NPT390	Cell Line	LOX IMVI	Homo sapiens	LC50	=	8511.38	nM	23395661
NPT376	Cell Line	A498	Homo sapiens	LC50	=	5754.4	nM	26231157

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 NPC17772 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	173
0.1-0.2	898
0.2-0.3	2806
0.3-0.4	4847
0.4-0.5	7691
0.5-0.6	7352
0.6-0.7	4190
0.7-0.8	2483
0.8-0.85	312
0.85-0.9	80
0.9-0.95	41
0.95-1	16

Similarity Score	Similarity Level	Natural Product ID
0.9727	High Similarity	NPC470777
0.9725	High Similarity	NPC474654
0.9725	High Similarity	NPC97908
0.9725	High Similarity	NPC470854
0.9725	High Similarity	NPC287343
0.9725	High Similarity	NPC122033
0.9633	High Similarity	NPC40632
0.9633	High Similarity	NPC96312
0.9633	High Similarity	NPC328374
0.9633	High Similarity	NPC251236
0.963	High Similarity	NPC49451
0.9541	High Similarity	NPC45218
0.9541	High Similarity	NPC268238
0.9541	High Similarity	NPC323821
0.9541	High Similarity	NPC473798
0.9541	High Similarity	NPC143268
0.9474	High Similarity	NPC24651
0.9469	High Similarity	NPC312833
0.9459	High Similarity	NPC204552
0.9459	High Similarity	NPC188667
0.9459	High Similarity	NPC297179
0.9459	High Similarity	NPC470776
0.9455	High Similarity	NPC16081
0.9455	High Similarity	NPC173686
0.945	High Similarity	NPC208998
0.945	High Similarity	NPC7921
0.9386	High Similarity	NPC91693
0.9386	High Similarity	NPC105926
0.9386	High Similarity	NPC18945
0.9386	High Similarity	NPC67251
0.9386	High Similarity	NPC265557
0.9381	High Similarity	NPC102822
0.9381	High Similarity	NPC477046
0.9304	High Similarity	NPC476729
0.9292	High Similarity	NPC112038
0.9286	High Similarity	NPC251310
0.9279	High Similarity	NPC207217
0.9279	High Similarity	NPC134869
0.9279	High Similarity	NPC235539
0.9279	High Similarity	NPC152199
0.9266	High Similarity	NPC171888
0.9266	High Similarity	NPC146945
0.9211	High Similarity	NPC470779
0.9204	High Similarity	NPC469488
0.9196	High Similarity	NPC176513
0.9196	High Similarity	NPC470775
0.9189	High Similarity	NPC18547
0.9189	High Similarity	NPC474906
0.9182	High Similarity	NPC11252
0.9182	High Similarity	NPC474516
0.9182	High Similarity	NPC289312
0.9167	High Similarity	NPC293850
0.9107	High Similarity	NPC474734
0.9091	High Similarity	NPC201992
0.9074	High Similarity	NPC144854
0.9074	High Similarity	NPC3316
0.9027	High Similarity	NPC473590
0.8991	High Similarity	NPC154608
0.8991	High Similarity	NPC192813
0.8991	High Similarity	NPC277017
0.8983	High Similarity	NPC476008
0.8974	High Similarity	NPC470922
0.8929	High Similarity	NPC51978
0.8908	High Similarity	NPC188291
0.8898	High Similarity	NPC477745
0.886	High Similarity	NPC470778
0.886	High Similarity	NPC146432
0.885	High Similarity	NPC299849
0.8843	High Similarity	NPC100390
0.8843	High Similarity	NPC254614
0.8807	High Similarity	NPC181357
0.8807	High Similarity	NPC102352
0.8793	High Similarity	NPC107338
0.8793	High Similarity	NPC109607
0.8772	High Similarity	NPC474046
0.8772	High Similarity	NPC470628
0.8772	High Similarity	NPC89929
0.8772	High Similarity	NPC213084
0.8772	High Similarity	NPC190185
0.8772	High Similarity	NPC259306
0.8761	High Similarity	NPC94509
0.8761	High Similarity	NPC198539
0.875	High Similarity	NPC475636
0.875	High Similarity	NPC295220
0.8739	High Similarity	NPC87662
0.8707	High Similarity	NPC475775
0.8707	High Similarity	NPC476529
0.8689	High Similarity	NPC254146
0.8689	High Similarity	NPC102316
0.8689	High Similarity	NPC6274
0.8689	High Similarity	NPC33378
0.8684	High Similarity	NPC470919
0.8684	High Similarity	NPC117712
0.8684	High Similarity	NPC243354
0.8684	High Similarity	NPC469877
0.8678	High Similarity	NPC264192
0.8678	High Similarity	NPC54614
0.8678	High Similarity	NPC309096
0.8673	High Similarity	NPC472002
0.8673	High Similarity	NPC302146
0.8661	High Similarity	NPC210005
0.8655	High Similarity	NPC473255
0.864	High Similarity	NPC596
0.8629	High Similarity	NPC262813
0.8624	High Similarity	NPC275583
0.8618	High Similarity	NPC168879
0.8609	High Similarity	NPC179626
0.8596	High Similarity	NPC194100
0.8596	High Similarity	NPC194273
0.8596	High Similarity	NPC477266
0.8584	High Similarity	NPC157476
0.8584	High Similarity	NPC471243
0.8584	High Similarity	NPC34315
0.8583	High Similarity	NPC225049
0.8583	High Similarity	NPC285091
0.8571	High Similarity	NPC141350
0.8571	High Similarity	NPC227397
0.8571	High Similarity	NPC27814
0.856	High Similarity	NPC190065
0.856	High Similarity	NPC243014
0.856	High Similarity	NPC141215
0.856	High Similarity	NPC251998
0.856	High Similarity	NPC471089
0.8559	High Similarity	NPC202524
0.8559	High Similarity	NPC470921
0.8547	High Similarity	NPC268958
0.8545	High Similarity	NPC65523
0.8545	High Similarity	NPC475036
0.8534	High Similarity	NPC477116
0.8534	High Similarity	NPC27999
0.8534	High Similarity	NPC309433
0.8522	High Similarity	NPC247069
0.8519	High Similarity	NPC472972
0.8512	High Similarity	NPC470780
0.8512	High Similarity	NPC470882
0.8509	High Similarity	NPC193948
0.8509	High Similarity	NPC90769
0.8496	Intermediate Similarity	NPC100908
0.8496	Intermediate Similarity	NPC474567
0.8492	Intermediate Similarity	NPC140045
0.8492	Intermediate Similarity	NPC295885
0.8487	Intermediate Similarity	NPC471965
0.8487	Intermediate Similarity	NPC222688
0.8475	Intermediate Similarity	NPC478051
0.8462	Intermediate Similarity	NPC106644
0.8448	Intermediate Similarity	NPC270478
0.8435	Intermediate Similarity	NPC320118
0.843	Intermediate Similarity	NPC181999
0.8417	Intermediate Similarity	NPC14617
0.8417	Intermediate Similarity	NPC478066
0.8417	Intermediate Similarity	NPC262199
0.8417	Intermediate Similarity	NPC202666
0.8417	Intermediate Similarity	NPC471961
0.8417	Intermediate Similarity	NPC471964
0.8407	Intermediate Similarity	NPC474242
0.8407	Intermediate Similarity	NPC472534
0.8407	Intermediate Similarity	NPC310546
0.8407	Intermediate Similarity	NPC143706
0.8403	Intermediate Similarity	NPC75417
0.8403	Intermediate Similarity	NPC275675
0.84	Intermediate Similarity	NPC242486
0.84	Intermediate Similarity	NPC15215
0.8393	Intermediate Similarity	NPC230541
0.839	Intermediate Similarity	NPC319570
0.8376	Intermediate Similarity	NPC473968
0.8376	Intermediate Similarity	NPC53396
0.8376	Intermediate Similarity	NPC469684
0.8376	Intermediate Similarity	NPC98249
0.8376	Intermediate Similarity	NPC58662
0.8361	Intermediate Similarity	NPC473265
0.8348	Intermediate Similarity	NPC205534
0.8348	Intermediate Similarity	NPC269530
0.8348	Intermediate Similarity	NPC280782
0.8347	Intermediate Similarity	NPC30188
0.8347	Intermediate Similarity	NPC247315
0.8347	Intermediate Similarity	NPC471963
0.8347	Intermediate Similarity	NPC471962
0.8347	Intermediate Similarity	NPC177820
0.8347	Intermediate Similarity	NPC470477
0.8333	Intermediate Similarity	NPC40775
0.8333	Intermediate Similarity	NPC85391
0.8333	Intermediate Similarity	NPC269642
0.8333	Intermediate Similarity	NPC107966
0.8333	Intermediate Similarity	NPC249848
0.8333	Intermediate Similarity	NPC235438
0.832	Intermediate Similarity	NPC478151
0.8319	Intermediate Similarity	NPC109973
0.8319	Intermediate Similarity	NPC273155
0.8319	Intermediate Similarity	NPC94942
0.8319	Intermediate Similarity	NPC476961
0.8306	Intermediate Similarity	NPC329993
0.8306	Intermediate Similarity	NPC475377
0.8306	Intermediate Similarity	NPC262796
0.8306	Intermediate Similarity	NPC45346
0.8306	Intermediate Similarity	NPC478065
0.8306	Intermediate Similarity	NPC264566
0.8306	Intermediate Similarity	NPC172374
0.8306	Intermediate Similarity	NPC173435
0.8306	Intermediate Similarity	NPC476074
0.8306	Intermediate Similarity	NPC478064

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC17772 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	173
0.1-0.2	1368
0.2-0.3	3636
0.3-0.4	2535
0.4-0.5	803
0.5-0.6	380
0.6-0.7	148
0.7-0.8	107
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8475	Intermediate Similarity	NPD6319	Approved
0.8417	Intermediate Similarity	NPD8328	Phase 3
0.8158	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.8087	Intermediate Similarity	NPD6373	Approved
0.8087	Intermediate Similarity	NPD6372	Approved
0.8067	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7492	Approved
0.8034	Intermediate Similarity	NPD8297	Approved
0.8017	Intermediate Similarity	NPD6054	Approved
0.8017	Intermediate Similarity	NPD6059	Approved
0.8	Intermediate Similarity	NPD7736	Approved
0.7984	Intermediate Similarity	NPD6616	Approved
0.7982	Intermediate Similarity	NPD7128	Approved
0.7982	Intermediate Similarity	NPD6675	Approved
0.7982	Intermediate Similarity	NPD6402	Approved
0.7982	Intermediate Similarity	NPD5739	Approved
0.7966	Intermediate Similarity	NPD4632	Approved
0.7951	Intermediate Similarity	NPD6016	Approved
0.7951	Intermediate Similarity	NPD6015	Approved
0.7949	Intermediate Similarity	NPD6649	Approved
0.7949	Intermediate Similarity	NPD6650	Approved
0.792	Intermediate Similarity	NPD7078	Approved
0.792	Intermediate Similarity	NPD8293	Discontinued
0.7913	Intermediate Similarity	NPD5697	Approved
0.7913	Intermediate Similarity	NPD5701	Approved
0.7886	Intermediate Similarity	NPD5988	Approved
0.7886	Intermediate Similarity	NPD6370	Approved
0.7845	Intermediate Similarity	NPD6899	Approved
0.7845	Intermediate Similarity	NPD6881	Approved
0.7845	Intermediate Similarity	NPD7320	Approved
0.7778	Intermediate Similarity	NPD6012	Approved
0.7778	Intermediate Similarity	NPD6014	Approved
0.7778	Intermediate Similarity	NPD6013	Approved
0.7769	Intermediate Similarity	NPD6009	Approved
0.7731	Intermediate Similarity	NPD6882	Approved
0.7712	Intermediate Similarity	NPD6883	Approved
0.7712	Intermediate Similarity	NPD7102	Approved
0.7712	Intermediate Similarity	NPD4634	Approved
0.7712	Intermediate Similarity	NPD7290	Approved
0.7692	Intermediate Similarity	NPD6011	Approved
0.7672	Intermediate Similarity	NPD6008	Approved
0.7661	Intermediate Similarity	NPD5983	Phase 2
0.7656	Intermediate Similarity	NPD7319	Approved
0.7647	Intermediate Similarity	NPD8130	Phase 1
0.7647	Intermediate Similarity	NPD6617	Approved
0.7647	Intermediate Similarity	NPD6869	Approved
0.7647	Intermediate Similarity	NPD6847	Approved
0.7627	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7623	Intermediate Similarity	NPD7115	Discovery
0.7563	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.754	Intermediate Similarity	NPD7604	Phase 2
0.7522	Intermediate Similarity	NPD4755	Approved
0.752	Intermediate Similarity	NPD6921	Approved
0.75	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD6412	Phase 2
0.7456	Intermediate Similarity	NPD5696	Approved
0.7456	Intermediate Similarity	NPD4225	Approved
0.7442	Intermediate Similarity	NPD6033	Approved
0.7422	Intermediate Similarity	NPD7507	Approved
0.7422	Intermediate Similarity	NPD6336	Discontinued
0.7398	Intermediate Similarity	NPD6274	Approved
0.7391	Intermediate Similarity	NPD4700	Approved
0.7391	Intermediate Similarity	NPD4696	Approved
0.7391	Intermediate Similarity	NPD5285	Approved
0.7391	Intermediate Similarity	NPD5286	Approved
0.7368	Intermediate Similarity	NPD6084	Phase 2
0.7368	Intermediate Similarity	NPD6083	Phase 2
0.7368	Intermediate Similarity	NPD7902	Approved
0.7311	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD4697	Phase 3
0.7265	Intermediate Similarity	NPD5226	Approved
0.7265	Intermediate Similarity	NPD4633	Approved
0.7265	Intermediate Similarity	NPD5224	Approved
0.7265	Intermediate Similarity	NPD5225	Approved
0.7265	Intermediate Similarity	NPD5211	Phase 2
0.7257	Intermediate Similarity	NPD7748	Approved
0.7257	Intermediate Similarity	NPD5282	Discontinued
0.725	Intermediate Similarity	NPD6686	Approved
0.7244	Intermediate Similarity	NPD8515	Approved
0.7244	Intermediate Similarity	NPD8517	Approved
0.7244	Intermediate Similarity	NPD8516	Approved
0.7244	Intermediate Similarity	NPD8513	Phase 3
0.7232	Intermediate Similarity	NPD7515	Phase 2
0.7227	Intermediate Similarity	NPD4768	Approved
0.7227	Intermediate Similarity	NPD4767	Approved
0.7222	Intermediate Similarity	NPD7101	Approved
0.7222	Intermediate Similarity	NPD7100	Approved
0.7203	Intermediate Similarity	NPD5175	Approved
0.7203	Intermediate Similarity	NPD5174	Approved
0.72	Intermediate Similarity	NPD6317	Approved
0.7193	Intermediate Similarity	NPD5695	Phase 3
0.7182	Intermediate Similarity	NPD3573	Approved
0.7179	Intermediate Similarity	NPD5223	Approved
0.7168	Intermediate Similarity	NPD6399	Phase 3
0.7143	Intermediate Similarity	NPD6335	Approved
0.7143	Intermediate Similarity	NPD5141	Approved
0.7143	Intermediate Similarity	NPD6314	Approved
0.7143	Intermediate Similarity	NPD6313	Approved
0.713	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD5222	Approved
0.713	Intermediate Similarity	NPD5221	Approved
0.7109	Intermediate Similarity	NPD6909	Approved
0.7109	Intermediate Similarity	NPD6908	Approved
0.7109	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD4730	Approved
0.7107	Intermediate Similarity	NPD4729	Approved
0.7105	Intermediate Similarity	NPD7900	Approved
0.7105	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD3618	Phase 1
0.7087	Intermediate Similarity	NPD7516	Approved
0.708	Intermediate Similarity	NPD6411	Approved
0.7069	Intermediate Similarity	NPD5173	Approved
0.7059	Intermediate Similarity	NPD4754	Approved
0.7054	Intermediate Similarity	NPD5328	Approved
0.7009	Intermediate Similarity	NPD7638	Approved
0.7008	Intermediate Similarity	NPD7327	Approved
0.7008	Intermediate Similarity	NPD7328	Approved
0.6992	Remote Similarity	NPD5248	Approved
0.6992	Remote Similarity	NPD5249	Phase 3
0.6992	Remote Similarity	NPD5251	Approved
0.6992	Remote Similarity	NPD5250	Approved
0.6992	Remote Similarity	NPD5247	Approved
0.6984	Remote Similarity	NPD6868	Approved
0.6967	Remote Similarity	NPD5128	Approved
0.6964	Remote Similarity	NPD6672	Approved
0.6964	Remote Similarity	NPD5737	Approved
0.6949	Remote Similarity	NPD7640	Approved
0.6949	Remote Similarity	NPD7639	Approved
0.693	Remote Similarity	NPD6079	Approved
0.6903	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD4753	Phase 2
0.6903	Remote Similarity	NPD6101	Approved
0.6897	Remote Similarity	NPD5210	Approved
0.6897	Remote Similarity	NPD4629	Approved
0.6889	Remote Similarity	NPD7260	Phase 2
0.6885	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.687	Remote Similarity	NPD4202	Approved
0.6846	Remote Similarity	NPD8378	Approved
0.6846	Remote Similarity	NPD8335	Approved
0.6846	Remote Similarity	NPD8380	Approved
0.6846	Remote Similarity	NPD8033	Approved
0.6846	Remote Similarity	NPD8379	Approved
0.6846	Remote Similarity	NPD8296	Approved
0.6842	Remote Similarity	NPD8074	Phase 3
0.6825	Remote Similarity	NPD8133	Approved
0.6815	Remote Similarity	NPD5956	Approved
0.68	Remote Similarity	NPD5216	Approved
0.68	Remote Similarity	NPD5217	Approved
0.68	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5215	Approved
0.6786	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD8294	Approved
0.6769	Remote Similarity	NPD8377	Approved
0.6754	Remote Similarity	NPD6904	Approved
0.6754	Remote Similarity	NPD6673	Approved
0.6754	Remote Similarity	NPD6080	Approved
0.6752	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.675	Remote Similarity	NPD1700	Approved
0.6727	Remote Similarity	NPD3667	Approved
0.6724	Remote Similarity	NPD5779	Approved
0.6724	Remote Similarity	NPD5778	Approved
0.672	Remote Similarity	NPD6371	Approved
0.672	Remote Similarity	NPD5169	Approved
0.672	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.672	Remote Similarity	NPD5135	Approved
0.6718	Remote Similarity	NPD7503	Approved
0.6715	Remote Similarity	NPD6845	Suspended
0.6714	Remote Similarity	NPD6333	Approved
0.6714	Remote Similarity	NPD6334	Approved
0.6696	Remote Similarity	NPD46	Approved
0.6696	Remote Similarity	NPD6698	Approved
0.6667	Remote Similarity	NPD5127	Approved
0.6667	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD5693	Phase 1
0.6638	Remote Similarity	NPD8035	Phase 2
0.6638	Remote Similarity	NPD7983	Approved
0.6638	Remote Similarity	NPD8034	Phase 2
0.6637	Remote Similarity	NPD5330	Approved
0.6637	Remote Similarity	NPD7146	Approved
0.6637	Remote Similarity	NPD7334	Approved
0.6637	Remote Similarity	NPD6409	Approved
0.6637	Remote Similarity	NPD6684	Approved
0.6637	Remote Similarity	NPD7521	Approved
0.6617	Remote Similarity	NPD6067	Discontinued
0.6614	Remote Similarity	NPD6053	Discontinued
0.6612	Remote Similarity	NPD5344	Discontinued
0.6609	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD3665	Phase 1
0.6607	Remote Similarity	NPD4786	Approved
0.6607	Remote Similarity	NPD3133	Approved
0.6607	Remote Similarity	NPD3666	Approved
0.6565	Remote Similarity	NPD4522	Approved
0.656	Remote Similarity	NPD5168	Approved
0.6552	Remote Similarity	NPD5692	Phase 3
0.6545	Remote Similarity	NPD4695	Discontinued
0.6525	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD6001	Approved
0.6522	Remote Similarity	NPD6903	Approved

Structure

NPC17772 OpenBabel07101719512D 34 38 0 0 1 0 0 0 0 0999 V2000 -2.9440 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 2.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -1.5151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4872 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8557 0.1209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1213 -0.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7670 -0.5334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4836 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9105 -0.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3994 0.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3075 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 -0.8549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2002 -0.8720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7418 0.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4504 2.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 1.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 1.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -1.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 1.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 2.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -1.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 4 31 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 9 24 2 0 0 0 0 9 33 1 0 0 0 0 10 21 1 1 0 0 0 11 17 1 0 0 0 0 11 25 2 0 0 0 0 12 22 1 1 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 1 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 6 0 0 0 15 21 1 1 0 0 0 15 22 1 0 0 0 0 16 22 1 1 0 0 0 16 23 1 0 0 0 0 17 21 1 1 0 0 0 17 27 1 0 0 0 0 18 23 1 6 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 19 34 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 3 1 1 0 0 0 22 7 1 1 0 0 0 23 20 1 6 0 0 0 23 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	99530
ChEMBL	CHEMBL475082
ZINC

Physicochemical Properties

Molecular Weight:	480.16
ALogP:	-2.0292
MLogP:	2.78
XLogP:	-0.662
# Rotatable Bonds:	11
Polar Surface Area:	165.89
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	34

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