NPASS Natural Product

Natural Product: NPC474734

Natural Product ID:	NPC474734
Common Name:	n.a.
IUPAC Name:
Synonyms:	(+)-Oricinolide
Molecular Formula:	C25H36O9
Standard InCHIKey:	CTVFYIPSHBVBJG-FPTLPCSSSA-N
Standard InCHI:	InChI=1S/C25H36O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12-20,26-29H,6,8-9H2,1-5H3/t10-,12+,13+,14-,15-,16-,17-,18+,19-,20-,23+,24-,25-/m1/s1
Canonical SMILES:	CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)O)C
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
NPO33291	simaba orinocensis	Species	Simaroubaceae	Eukaryota				PMID[15165136]

Biological Activity

Activity Type	# Activity
IC50	13
MIC	1
Others	11

Activity Type	# Activity
Cell Line	11
Individual Protein	2
Organism	4
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT457	Cell Line	BT-549	Homo sapiens	IC50	=	1.7	ug/ml	25322455
NPT916	Cell Line	SK-MEL	Homo sapiens	IC50	=	1.9	ug/ml	21419633
NPT91	Cell Line	KB	Homo sapiens	IC50	=	1.9	ug/ml	26295746
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	10	ug/ml	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.00327	ug/ml	17190444
NPT2	Others	Unspecified		Activity	=	0.09		18479163
NPT165	Cell Line	HeLa	Homo sapiens	Inhibition	=	96.5	%	PubChem BioAssay data set
NPT2536	Individual Protein	Leukocyte adhesion glycoprotein LFA-1 alpha	Homo sapiens	MIC	=	0.26	ug/ml	22621840
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	0.8	ug/ml	22586124
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC90	>	50	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	0.05		15104515
NPT165	Cell Line	HeLa	Homo sapiens	Activity	=	3.5	%	17060530
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.7	ug/ml	18955529
NPT2	Others	Unspecified		Ratio IC50	=	3058		8984156
NPT2	Others	Unspecified		Ratio IC50	=	1176		8984156
NPT2	Others	Unspecified		Ratio	=	2.7		15990295
NPT2	Others	Unspecified		Ratio	=	0.6		19115839
NPT2536	Individual Protein	Leukocyte adhesion glycoprotein LFA-1 alpha	Homo sapiens	IC50	>	25	ug/ml	24487188
NPT2	Others	Unspecified		Activity	=	0.35		11473410
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	4.2	ug/ml	20614907
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	25	ug/ml	14971909
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.00853	ug/ml	7473578
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	2.5	ug/ml	19805554
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	6.5	ug/ml	19933793
NPT2	Others	Unspecified		Activity	=	0.57		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 NPC474734 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	159
0.1-0.2	827
0.2-0.3	2620
0.3-0.4	4344
0.4-0.5	8306
0.5-0.6	6954
0.6-0.7	4204
0.7-0.8	2975
0.8-0.85	402
0.85-0.9	60
0.9-0.95	29
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9722	High Similarity	NPC473590
0.9633	High Similarity	NPC470776
0.963	High Similarity	NPC474046
0.963	High Similarity	NPC470628
0.963	High Similarity	NPC259306
0.9541	High Similarity	NPC176513
0.9541	High Similarity	NPC470775
0.9537	High Similarity	NPC469877
0.9537	High Similarity	NPC470919
0.945	High Similarity	NPC40632
0.945	High Similarity	NPC328374
0.945	High Similarity	NPC96312
0.945	High Similarity	NPC251236
0.9381	High Similarity	NPC67251
0.9358	High Similarity	NPC473798
0.9352	High Similarity	NPC302146
0.9266	High Similarity	NPC49451
0.913	High Similarity	NPC476729
0.9107	High Similarity	NPC17772
0.9107	High Similarity	NPC251310
0.9099	High Similarity	NPC179626
0.9099	High Similarity	NPC152199
0.9099	High Similarity	NPC235539
0.9099	High Similarity	NPC134869
0.9074	High Similarity	NPC472534
0.9074	High Similarity	NPC141350
0.9074	High Similarity	NPC143706
0.9043	High Similarity	NPC105926
0.9043	High Similarity	NPC265557
0.9043	High Similarity	NPC18945
0.9043	High Similarity	NPC91693
0.9018	High Similarity	NPC474654
0.9018	High Similarity	NPC97908
0.9018	High Similarity	NPC122033
0.9018	High Similarity	NPC287343
0.9018	High Similarity	NPC470854
0.9009	High Similarity	NPC474906
0.9009	High Similarity	NPC18547
0.8966	High Similarity	NPC470922
0.8966	High Similarity	NPC24651
0.8957	High Similarity	NPC312833
0.8947	High Similarity	NPC107338
0.8947	High Similarity	NPC109607
0.8947	High Similarity	NPC112038
0.8938	High Similarity	NPC297179
0.8919	High Similarity	NPC51978
0.8889	High Similarity	NPC230541
0.887	High Similarity	NPC470779
0.886	High Similarity	NPC470777
0.886	High Similarity	NPC476529
0.886	High Similarity	NPC475775
0.885	High Similarity	NPC473968
0.8839	High Similarity	NPC117712
0.8829	High Similarity	NPC472002
0.8829	High Similarity	NPC474516
0.8829	High Similarity	NPC289312
0.8829	High Similarity	NPC11252
0.8814	High Similarity	NPC470780
0.8807	High Similarity	NPC293850
0.8793	High Similarity	NPC222688
0.8772	High Similarity	NPC188667
0.8772	High Similarity	NPC204552
0.8761	High Similarity	NPC173686
0.8761	High Similarity	NPC16081
0.875	High Similarity	NPC208998
0.875	High Similarity	NPC7921
0.8739	High Similarity	NPC157476
0.8739	High Similarity	NPC201992
0.8716	High Similarity	NPC144854
0.8716	High Similarity	NPC3316
0.8707	High Similarity	NPC477046
0.8707	High Similarity	NPC102822
0.8704	High Similarity	NPC258532
0.8696	High Similarity	NPC122971
0.8673	High Similarity	NPC45218
0.8673	High Similarity	NPC323821
0.8673	High Similarity	NPC268238
0.8673	High Similarity	NPC143268
0.8655	High Similarity	NPC476008
0.8636	High Similarity	NPC192813
0.8636	High Similarity	NPC154608
0.8636	High Similarity	NPC277017
0.8596	High Similarity	NPC89929
0.8596	High Similarity	NPC207217
0.8584	High Similarity	NPC94509
0.8583	High Similarity	NPC188291
0.8571	High Similarity	NPC171888
0.8571	High Similarity	NPC477745
0.8571	High Similarity	NPC181999
0.8571	High Similarity	NPC146945
0.8545	High Similarity	NPC59530
0.8534	High Similarity	NPC469488
0.8532	High Similarity	NPC475036
0.8525	High Similarity	NPC102316
0.8522	High Similarity	NPC146432
0.8522	High Similarity	NPC470778
0.8509	High Similarity	NPC472274
0.85	High Similarity	NPC470882
0.8496	Intermediate Similarity	NPC269530
0.8496	Intermediate Similarity	NPC280782
0.8482	Intermediate Similarity	NPC5103
0.8468	Intermediate Similarity	NPC472218
0.8468	Intermediate Similarity	NPC472219
0.8468	Intermediate Similarity	NPC472217
0.8462	Intermediate Similarity	NPC109973
0.8455	Intermediate Similarity	NPC102352
0.8455	Intermediate Similarity	NPC477877
0.8435	Intermediate Similarity	NPC213084
0.8435	Intermediate Similarity	NPC266728
0.8435	Intermediate Similarity	NPC49492
0.8435	Intermediate Similarity	NPC190185
0.8421	Intermediate Similarity	NPC250109
0.8421	Intermediate Similarity	NPC469496
0.8421	Intermediate Similarity	NPC25909
0.8421	Intermediate Similarity	NPC962
0.8421	Intermediate Similarity	NPC469463
0.8421	Intermediate Similarity	NPC469454
0.8417	Intermediate Similarity	NPC225049
0.8407	Intermediate Similarity	NPC469655
0.8407	Intermediate Similarity	NPC469656
0.8407	Intermediate Similarity	NPC475668
0.8407	Intermediate Similarity	NPC475480
0.8407	Intermediate Similarity	NPC188738
0.8407	Intermediate Similarity	NPC474846
0.8407	Intermediate Similarity	NPC473921
0.8403	Intermediate Similarity	NPC478066
0.8403	Intermediate Similarity	NPC227397
0.84	Intermediate Similarity	NPC251998
0.8393	Intermediate Similarity	NPC154906
0.8393	Intermediate Similarity	NPC42662
0.8393	Intermediate Similarity	NPC27814
0.839	Intermediate Similarity	NPC75417
0.8387	Intermediate Similarity	NPC15215
0.8387	Intermediate Similarity	NPC242486
0.8378	Intermediate Similarity	NPC67321
0.8378	Intermediate Similarity	NPC187435
0.8378	Intermediate Similarity	NPC293512
0.8376	Intermediate Similarity	NPC475041
0.8364	Intermediate Similarity	NPC65523
0.8364	Intermediate Similarity	NPC471293
0.8362	Intermediate Similarity	NPC309433
0.8362	Intermediate Similarity	NPC477116
0.8362	Intermediate Similarity	NPC476712
0.8362	Intermediate Similarity	NPC470171
0.8362	Intermediate Similarity	NPC469684
0.8362	Intermediate Similarity	NPC476713
0.8362	Intermediate Similarity	NPC27999
0.8348	Intermediate Similarity	NPC475633
0.8348	Intermediate Similarity	NPC299849
0.8347	Intermediate Similarity	NPC473265
0.8333	Intermediate Similarity	NPC295885
0.8333	Intermediate Similarity	NPC473877
0.8333	Intermediate Similarity	NPC90769
0.8333	Intermediate Similarity	NPC174836
0.8333	Intermediate Similarity	NPC596
0.8333	Intermediate Similarity	NPC140045
0.8333	Intermediate Similarity	NPC470477
0.832	Intermediate Similarity	NPC262813
0.8319	Intermediate Similarity	NPC65858
0.8319	Intermediate Similarity	NPC475563
0.8319	Intermediate Similarity	NPC473231
0.8319	Intermediate Similarity	NPC475134
0.8319	Intermediate Similarity	NPC210005
0.8319	Intermediate Similarity	NPC40775
0.8319	Intermediate Similarity	NPC269642
0.8319	Intermediate Similarity	NPC107966
0.8319	Intermediate Similarity	NPC249848
0.8319	Intermediate Similarity	NPC235438
0.8306	Intermediate Similarity	NPC168879
0.8306	Intermediate Similarity	NPC478151
0.8305	Intermediate Similarity	NPC478051
0.8305	Intermediate Similarity	NPC471406
0.8304	Intermediate Similarity	NPC275539
0.8304	Intermediate Similarity	NPC189075
0.8302	Intermediate Similarity	NPC53565
0.8302	Intermediate Similarity	NPC266899
0.8293	Intermediate Similarity	NPC476074
0.8293	Intermediate Similarity	NPC301639
0.8293	Intermediate Similarity	NPC329993
0.8293	Intermediate Similarity	NPC475377
0.8293	Intermediate Similarity	NPC478065
0.8293	Intermediate Similarity	NPC264566
0.8293	Intermediate Similarity	NPC134914
0.8293	Intermediate Similarity	NPC172374
0.8293	Intermediate Similarity	NPC262796
0.8293	Intermediate Similarity	NPC475167
0.8293	Intermediate Similarity	NPC478064
0.8293	Intermediate Similarity	NPC173435
0.8293	Intermediate Similarity	NPC45346
0.8291	Intermediate Similarity	NPC276758
0.8291	Intermediate Similarity	NPC18233
0.8291	Intermediate Similarity	NPC286347
0.8291	Intermediate Similarity	NPC21326
0.8288	Intermediate Similarity	NPC127609
0.8288	Intermediate Similarity	NPC181357
0.8276	Intermediate Similarity	NPC476710
0.8276	Intermediate Similarity	NPC476711
0.8264	Intermediate Similarity	NPC293112
0.8261	Intermediate Similarity	NPC194100
0.8261	Intermediate Similarity	NPC198539

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474734 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	160
0.1-0.2	1276
0.2-0.3	3444
0.3-0.4	2693
0.4-0.5	912
0.5-0.6	397
0.6-0.7	176
0.7-0.8	101
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8142	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.8051	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7951	Intermediate Similarity	NPD8328	Phase 3
0.7913	Intermediate Similarity	NPD6372	Approved
0.7913	Intermediate Similarity	NPD6373	Approved
0.7863	Intermediate Similarity	NPD8297	Approved
0.7851	Intermediate Similarity	NPD6319	Approved
0.7807	Intermediate Similarity	NPD7128	Approved
0.7807	Intermediate Similarity	NPD5739	Approved
0.7807	Intermediate Similarity	NPD6675	Approved
0.7807	Intermediate Similarity	NPD6402	Approved
0.7778	Intermediate Similarity	NPD6650	Approved
0.7778	Intermediate Similarity	NPD6649	Approved
0.7759	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.768	Intermediate Similarity	NPD7507	Approved
0.7672	Intermediate Similarity	NPD6881	Approved
0.7672	Intermediate Similarity	NPD7320	Approved
0.7672	Intermediate Similarity	NPD6899	Approved
0.7647	Intermediate Similarity	NPD4632	Approved
0.7642	Intermediate Similarity	NPD8513	Phase 3
0.7642	Intermediate Similarity	NPD8515	Approved
0.7642	Intermediate Similarity	NPD8517	Approved
0.7642	Intermediate Similarity	NPD8516	Approved
0.7638	Intermediate Similarity	NPD7319	Approved
0.7603	Intermediate Similarity	NPD7115	Discovery
0.76	Intermediate Similarity	NPD7492	Approved
0.7586	Intermediate Similarity	NPD5697	Approved
0.7586	Intermediate Similarity	NPD5701	Approved
0.7563	Intermediate Similarity	NPD6882	Approved
0.7561	Intermediate Similarity	NPD6054	Approved
0.7561	Intermediate Similarity	NPD6059	Approved
0.7559	Intermediate Similarity	NPD7736	Approved
0.7542	Intermediate Similarity	NPD7290	Approved
0.7542	Intermediate Similarity	NPD6883	Approved
0.7542	Intermediate Similarity	NPD7102	Approved
0.754	Intermediate Similarity	NPD6616	Approved
0.7521	Intermediate Similarity	NPD6686	Approved
0.75	Intermediate Similarity	NPD6921	Approved
0.748	Intermediate Similarity	NPD7078	Approved
0.748	Intermediate Similarity	NPD8293	Discontinued
0.7479	Intermediate Similarity	NPD6617	Approved
0.7479	Intermediate Similarity	NPD6869	Approved
0.7479	Intermediate Similarity	NPD6847	Approved
0.7479	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7479	Intermediate Similarity	NPD8130	Phase 1
0.7459	Intermediate Similarity	NPD6009	Approved
0.7458	Intermediate Similarity	NPD6014	Approved
0.7458	Intermediate Similarity	NPD6012	Approved
0.7458	Intermediate Similarity	NPD6013	Approved
0.744	Intermediate Similarity	NPD6370	Approved
0.7436	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD4225	Approved
0.7381	Intermediate Similarity	NPD7604	Phase 2
0.7373	Intermediate Similarity	NPD6011	Approved
0.7368	Intermediate Similarity	NPD7640	Approved
0.7368	Intermediate Similarity	NPD7639	Approved
0.736	Intermediate Similarity	NPD6015	Approved
0.736	Intermediate Similarity	NPD5983	Phase 2
0.736	Intermediate Similarity	NPD6016	Approved
0.735	Intermediate Similarity	NPD6008	Approved
0.7339	Intermediate Similarity	NPD7516	Approved
0.7333	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD5988	Approved
0.7297	Intermediate Similarity	NPD6399	Phase 3
0.7288	Intermediate Similarity	NPD6412	Phase 2
0.7281	Intermediate Similarity	NPD7638	Approved
0.7266	Intermediate Similarity	NPD6336	Discontinued
0.7258	Intermediate Similarity	NPD7327	Approved
0.7258	Intermediate Similarity	NPD7328	Approved
0.7241	Intermediate Similarity	NPD5211	Phase 2
0.7213	Intermediate Similarity	NPD8133	Approved
0.7209	Intermediate Similarity	NPD8074	Phase 3
0.7193	Intermediate Similarity	NPD6083	Phase 2
0.7193	Intermediate Similarity	NPD6084	Phase 2
0.7193	Intermediate Similarity	NPD7902	Approved
0.7193	Intermediate Similarity	NPD4755	Approved
0.7143	Intermediate Similarity	NPD5779	Approved
0.7143	Intermediate Similarity	NPD5778	Approved
0.7119	Intermediate Similarity	NPD5141	Approved
0.7107	Intermediate Similarity	NPD4634	Approved
0.7097	Intermediate Similarity	NPD6274	Approved
0.7087	Intermediate Similarity	NPD8378	Approved
0.7087	Intermediate Similarity	NPD8335	Approved
0.7087	Intermediate Similarity	NPD8379	Approved
0.7087	Intermediate Similarity	NPD8380	Approved
0.7087	Intermediate Similarity	NPD8296	Approved
0.7087	Intermediate Similarity	NPD8033	Approved
0.708	Intermediate Similarity	NPD7748	Approved
0.7069	Intermediate Similarity	NPD5285	Approved
0.7069	Intermediate Similarity	NPD4700	Approved
0.7069	Intermediate Similarity	NPD5286	Approved
0.7069	Intermediate Similarity	NPD4696	Approved
0.7063	Intermediate Similarity	NPD7100	Approved
0.7063	Intermediate Similarity	NPD7101	Approved
0.7054	Intermediate Similarity	NPD7515	Phase 2
0.7054	Intermediate Similarity	NPD6411	Approved
0.7054	Intermediate Similarity	NPD7983	Approved
0.7023	Intermediate Similarity	NPD6033	Approved
0.7009	Intermediate Similarity	NPD5344	Discontinued
0.7008	Intermediate Similarity	NPD8377	Approved
0.7008	Intermediate Similarity	NPD8294	Approved
0.6984	Remote Similarity	NPD6335	Approved
0.6983	Remote Similarity	NPD5696	Approved
0.6964	Remote Similarity	NPD6698	Approved
0.6964	Remote Similarity	NPD46	Approved
0.6957	Remote Similarity	NPD4697	Phase 3
0.6953	Remote Similarity	NPD7503	Approved
0.6953	Remote Similarity	NPD6909	Approved
0.6953	Remote Similarity	NPD6908	Approved
0.6949	Remote Similarity	NPD5226	Approved
0.6949	Remote Similarity	NPD5225	Approved
0.6949	Remote Similarity	NPD4633	Approved
0.6949	Remote Similarity	NPD5224	Approved
0.693	Remote Similarity	NPD7900	Approved
0.693	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD4767	Approved
0.6917	Remote Similarity	NPD4768	Approved
0.6905	Remote Similarity	NPD6317	Approved
0.6903	Remote Similarity	NPD8035	Phase 2
0.6903	Remote Similarity	NPD8034	Phase 2
0.6891	Remote Similarity	NPD5174	Approved
0.6891	Remote Similarity	NPD5175	Approved
0.6875	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5328	Approved
0.6875	Remote Similarity	NPD6101	Approved
0.687	Remote Similarity	NPD5695	Phase 3
0.6866	Remote Similarity	NPD7260	Phase 2
0.6864	Remote Similarity	NPD5223	Approved
0.686	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6053	Discontinued
0.685	Remote Similarity	NPD6313	Approved
0.685	Remote Similarity	NPD6314	Approved
0.6847	Remote Similarity	NPD7524	Approved
0.6847	Remote Similarity	NPD3573	Approved
0.6825	Remote Similarity	NPD6868	Approved
0.6822	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.681	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.681	Remote Similarity	NPD5222	Approved
0.681	Remote Similarity	NPD5221	Approved
0.6807	Remote Similarity	NPD7632	Discontinued
0.6803	Remote Similarity	NPD4729	Approved
0.6803	Remote Similarity	NPD4730	Approved
0.6786	Remote Similarity	NPD6672	Approved
0.6786	Remote Similarity	NPD5737	Approved
0.6757	Remote Similarity	NPD3618	Phase 1
0.6754	Remote Similarity	NPD6079	Approved
0.6754	Remote Similarity	NPD7637	Suspended
0.6752	Remote Similarity	NPD5173	Approved
0.675	Remote Similarity	NPD4754	Approved
0.6727	Remote Similarity	NPD4786	Approved
0.6697	Remote Similarity	NPD3667	Approved
0.6694	Remote Similarity	NPD5251	Approved
0.6694	Remote Similarity	NPD5248	Approved
0.6694	Remote Similarity	NPD5249	Phase 3
0.6694	Remote Similarity	NPD5247	Approved
0.6694	Remote Similarity	NPD5250	Approved
0.6694	Remote Similarity	NPD6371	Approved
0.6691	Remote Similarity	NPD6845	Suspended
0.6667	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5128	Approved
0.6639	Remote Similarity	NPD6648	Approved
0.6638	Remote Similarity	NPD5282	Discontinued
0.6607	Remote Similarity	NPD6098	Approved
0.6583	Remote Similarity	NPD1700	Approved
0.6581	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD6904	Approved
0.6579	Remote Similarity	NPD6673	Approved
0.6579	Remote Similarity	NPD6080	Approved
0.6579	Remote Similarity	NPD4753	Phase 2
0.6577	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4202	Approved
0.6508	Remote Similarity	NPD5216	Approved
0.6508	Remote Similarity	NPD5215	Approved
0.6508	Remote Similarity	NPD5217	Approved
0.6491	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD6695	Phase 3
0.6486	Remote Similarity	NPD6110	Phase 1
0.6466	Remote Similarity	NPD6067	Discontinued
0.6466	Remote Similarity	NPD5693	Phase 1
0.646	Remote Similarity	NPD6684	Approved
0.646	Remote Similarity	NPD7521	Approved
0.646	Remote Similarity	NPD5330	Approved
0.646	Remote Similarity	NPD7334	Approved
0.646	Remote Similarity	NPD7146	Approved
0.646	Remote Similarity	NPD6409	Approved
0.6441	Remote Similarity	NPD4629	Approved
0.6441	Remote Similarity	NPD5210	Approved
0.6435	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5135	Approved
0.6429	Remote Similarity	NPD5169	Approved
0.6429	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD7645	Phase 2
0.6417	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD7839	Suspended
0.6383	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD5127	Approved

Structure

NPC474734 OpenBabel07101718322D 34 38 0 0 1 0 0 0 0 0999 V2000 -4.6453 -4.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 -2.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 2.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 -0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -2.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0137 1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 1.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5865 0.8617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2446 1.5759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9085 -0.1243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1817 0.2781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8174 0.5486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5258 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9934 0.5310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4393 -0.6152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4135 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 0.8793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7629 -0.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2344 0.8969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3961 0.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -1.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -1.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -2.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 1.1300 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 -1.9562 1.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 -0.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 3 11 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 32 1 0 0 0 0 10 2 1 1 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 6 0 0 0 13 19 1 0 0 0 0 13 26 1 1 0 0 0 14 25 1 6 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 6 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 1 0 0 0 17 23 1 6 0 0 0 17 25 1 0 0 0 0 18 24 1 6 0 0 0 18 25 1 0 0 0 0 19 23 1 6 0 0 0 19 28 1 0 0 0 0 20 24 1 6 0 0 0 20 29 1 0 0 0 0 21 30 2 0 0 0 0 21 34 1 0 0 0 0 22 31 2 0 0 0 0 22 33 1 0 0 0 0 23 4 1 6 0 0 0 24 5 1 6 0 0 0 24 32 1 0 0 0 0 25 9 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559535
ChEMBL	CHEMBL480688
ZINC

Physicochemical Properties

Molecular Weight:	480.24
ALogP:	-1.5862
MLogP:	3.22
XLogP:	0.992
# Rotatable Bonds:	13
Polar Surface Area:	142.75
# H-Bond Aceptor:	9
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	34

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