NPASS Natural Product

Natural Product: NPC472942

Natural Product ID:	NPC472942
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H46O4
Standard InCHIKey:	SZCAPUAJXOKPIR-IYLQEJNFSA-N
Standard InCHI:	InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3/t19-,23-,24+,26-,28-,29-,30-/m1/s1
Canonical SMILES:	OCC(=CCC[C@H]([C@H]1C[C@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)CO
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
NPO33020	ganoderma leucocontextum	Species	Ganodermataceae	Eukaryota	fruiting bodies	Tibet, China		PMID[26287401]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	8411013
NPT111	Cell Line	K562	Homo sapiens	IC50	=	76600	nM	26351041
NPT1088	Individual Protein	3-hydroxy-3-methylglutaryl-coenzyme A reductase	Sus scrofa	IC50	>	100000	nM	18163584
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	102900	nM	25763602

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 NPC472942 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	126
0.1-0.2	668
0.2-0.3	2589
0.3-0.4	6617
0.4-0.5	9816
0.5-0.6	4773
0.6-0.7	4303
0.7-0.8	1688
0.8-0.85	242
0.85-0.9	60
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9767	High Similarity	NPC69622
0.9333	High Similarity	NPC472932
0.9239	High Similarity	NPC166745
0.9239	High Similarity	NPC235464
0.9186	High Similarity	NPC474083
0.908	High Similarity	NPC469994
0.9022	High Similarity	NPC155676
0.8989	High Similarity	NPC2983
0.8977	High Similarity	NPC317590
0.8966	High Similarity	NPC471224
0.8901	High Similarity	NPC250575
0.8901	High Similarity	NPC152897
0.8901	High Similarity	NPC472930
0.8901	High Similarity	NPC66429
0.8889	High Similarity	NPC320026
0.8876	High Similarity	NPC44181
0.8851	High Similarity	NPC82902
0.8842	High Similarity	NPC99411
0.8837	High Similarity	NPC311092
0.883	High Similarity	NPC197386
0.883	High Similarity	NPC48647
0.8804	High Similarity	NPC469406
0.875	High Similarity	NPC474218
0.8721	High Similarity	NPC4166
0.871	High Similarity	NPC263347
0.8696	High Similarity	NPC243866
0.8681	High Similarity	NPC171441
0.8681	High Similarity	NPC48010
0.8667	High Similarity	NPC328313
0.866	High Similarity	NPC111323
0.8652	High Similarity	NPC89077
0.8636	High Similarity	NPC473246
0.8636	High Similarity	NPC59453
0.8636	High Similarity	NPC221758
0.8632	High Similarity	NPC186810
0.8632	High Similarity	NPC471717
0.8602	High Similarity	NPC474690
0.8587	High Similarity	NPC45269
0.8587	High Similarity	NPC473998
0.8571	High Similarity	NPC76879
0.8571	High Similarity	NPC309603
0.8571	High Similarity	NPC54689
0.8571	High Similarity	NPC477943
0.8571	High Similarity	NPC473999
0.8571	High Similarity	NPC472970
0.8571	High Similarity	NPC1015
0.8571	High Similarity	NPC31985
0.8571	High Similarity	NPC472971
0.8557	High Similarity	NPC87351
0.8557	High Similarity	NPC195290
0.8557	High Similarity	NPC204450
0.8557	High Similarity	NPC473424
0.8556	High Similarity	NPC90652
0.8556	High Similarity	NPC136548
0.8556	High Similarity	NPC287079
0.8539	High Similarity	NPC470048
0.8526	High Similarity	NPC107243
0.8526	High Similarity	NPC475894
0.8523	High Similarity	NPC470384
0.8511	High Similarity	NPC173875
0.8511	High Similarity	NPC127063
0.8511	High Similarity	NPC174948
0.8511	High Similarity	NPC45324
0.8511	High Similarity	NPC222845
0.8511	High Similarity	NPC162001
0.8511	High Similarity	NPC469995
0.8511	High Similarity	NPC318282
0.8495	Intermediate Similarity	NPC206810
0.8495	Intermediate Similarity	NPC69454
0.8495	Intermediate Similarity	NPC474736
0.8478	Intermediate Similarity	NPC46281
0.8469	Intermediate Similarity	NPC26478
0.8469	Intermediate Similarity	NPC236390
0.8469	Intermediate Similarity	NPC311612
0.8462	Intermediate Similarity	NPC247406
0.8462	Intermediate Similarity	NPC470417
0.8462	Intermediate Similarity	NPC471722
0.8462	Intermediate Similarity	NPC48866
0.8444	Intermediate Similarity	NPC222613
0.8444	Intermediate Similarity	NPC473168
0.8444	Intermediate Similarity	NPC474732
0.8444	Intermediate Similarity	NPC51014
0.8444	Intermediate Similarity	NPC31564
0.8444	Intermediate Similarity	NPC474778
0.8444	Intermediate Similarity	NPC118648
0.8444	Intermediate Similarity	NPC145879
0.8444	Intermediate Similarity	NPC474733
0.8444	Intermediate Similarity	NPC475022
0.8427	Intermediate Similarity	NPC85774
0.8427	Intermediate Similarity	NPC321187
0.8427	Intermediate Similarity	NPC165064
0.8427	Intermediate Similarity	NPC161423
0.8427	Intermediate Similarity	NPC227064
0.8427	Intermediate Similarity	NPC58841
0.8427	Intermediate Similarity	NPC214043
0.8427	Intermediate Similarity	NPC329043
0.8421	Intermediate Similarity	NPC249954
0.8421	Intermediate Similarity	NPC472941
0.8421	Intermediate Similarity	NPC456
0.8421	Intermediate Similarity	NPC328371
0.8409	Intermediate Similarity	NPC151519
0.8404	Intermediate Similarity	NPC292793
0.8404	Intermediate Similarity	NPC8993
0.8404	Intermediate Similarity	NPC7165
0.8387	Intermediate Similarity	NPC63748
0.8387	Intermediate Similarity	NPC475806
0.8387	Intermediate Similarity	NPC233116
0.8387	Intermediate Similarity	NPC19114
0.8387	Intermediate Similarity	NPC154101
0.837	Intermediate Similarity	NPC84271
0.837	Intermediate Similarity	NPC310010
0.837	Intermediate Similarity	NPC474245
0.837	Intermediate Similarity	NPC214387
0.837	Intermediate Similarity	NPC102414
0.837	Intermediate Similarity	NPC32830
0.837	Intermediate Similarity	NPC123912
0.837	Intermediate Similarity	NPC155479
0.837	Intermediate Similarity	NPC77168
0.837	Intermediate Similarity	NPC326627
0.8367	Intermediate Similarity	NPC185530
0.8352	Intermediate Similarity	NPC58063
0.8352	Intermediate Similarity	NPC475740
0.8352	Intermediate Similarity	NPC312215
0.8351	Intermediate Similarity	NPC154072
0.8333	Intermediate Similarity	NPC469432
0.8333	Intermediate Similarity	NPC320306
0.8333	Intermediate Similarity	NPC18319
0.8333	Intermediate Similarity	NPC472931
0.8333	Intermediate Similarity	NPC57416
0.8333	Intermediate Similarity	NPC474938
0.8333	Intermediate Similarity	NPC474785
0.8333	Intermediate Similarity	NPC472940
0.8333	Intermediate Similarity	NPC469948
0.8316	Intermediate Similarity	NPC469599
0.8316	Intermediate Similarity	NPC180950
0.8316	Intermediate Similarity	NPC259286
0.8315	Intermediate Similarity	NPC83569
0.8315	Intermediate Similarity	NPC69279
0.8315	Intermediate Similarity	NPC278648
0.8315	Intermediate Similarity	NPC476082
0.83	Intermediate Similarity	NPC257353
0.828	Intermediate Similarity	NPC123854
0.828	Intermediate Similarity	NPC477147
0.828	Intermediate Similarity	NPC469400
0.828	Intermediate Similarity	NPC477149
0.828	Intermediate Similarity	NPC129913
0.8261	Intermediate Similarity	NPC242864
0.8261	Intermediate Similarity	NPC294480
0.8247	Intermediate Similarity	NPC477813
0.8247	Intermediate Similarity	NPC103051
0.8247	Intermediate Similarity	NPC10364
0.8242	Intermediate Similarity	NPC293287
0.8242	Intermediate Similarity	NPC470955
0.8242	Intermediate Similarity	NPC94755
0.8242	Intermediate Similarity	NPC20688
0.8242	Intermediate Similarity	NPC152808
0.8242	Intermediate Similarity	NPC212843
0.8242	Intermediate Similarity	NPC155011
0.8242	Intermediate Similarity	NPC72133
0.8229	Intermediate Similarity	NPC117133
0.8229	Intermediate Similarity	NPC78473
0.8229	Intermediate Similarity	NPC173272
0.8229	Intermediate Similarity	NPC49371
0.8222	Intermediate Similarity	NPC238485
0.8218	Intermediate Similarity	NPC185
0.8211	Intermediate Similarity	NPC111015
0.8211	Intermediate Similarity	NPC474882
0.8211	Intermediate Similarity	NPC299100
0.8211	Intermediate Similarity	NPC473162
0.8202	Intermediate Similarity	NPC101462
0.8202	Intermediate Similarity	NPC260956
0.8202	Intermediate Similarity	NPC202389
0.8202	Intermediate Similarity	NPC201852
0.82	Intermediate Similarity	NPC75531
0.82	Intermediate Similarity	NPC149124
0.8191	Intermediate Similarity	NPC107690
0.8191	Intermediate Similarity	NPC23434
0.8191	Intermediate Similarity	NPC204341
0.8182	Intermediate Similarity	NPC477915
0.8172	Intermediate Similarity	NPC474704
0.8172	Intermediate Similarity	NPC186688
0.8172	Intermediate Similarity	NPC26959
0.8172	Intermediate Similarity	NPC275740
0.8172	Intermediate Similarity	NPC475921
0.8172	Intermediate Similarity	NPC86319
0.8172	Intermediate Similarity	NPC268406
0.8163	Intermediate Similarity	NPC287833
0.8163	Intermediate Similarity	NPC205899
0.8163	Intermediate Similarity	NPC474720
0.8163	Intermediate Similarity	NPC51370
0.8163	Intermediate Similarity	NPC327431
0.8163	Intermediate Similarity	NPC218383
0.8163	Intermediate Similarity	NPC83709
0.8152	Intermediate Similarity	NPC96496
0.8152	Intermediate Similarity	NPC233836
0.8152	Intermediate Similarity	NPC472484
0.8152	Intermediate Similarity	NPC472482
0.8152	Intermediate Similarity	NPC472481
0.8152	Intermediate Similarity	NPC159046
0.8152	Intermediate Similarity	NPC187376

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472942 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	995
0.2-0.3	3498
0.3-0.4	2895
0.4-0.5	1059
0.5-0.6	218
0.6-0.7	153
0.7-0.8	196
0.8-0.85	13
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8636	High Similarity	NPD4786	Approved
0.8444	Intermediate Similarity	NPD5279	Phase 3
0.8427	Intermediate Similarity	NPD3133	Approved
0.8427	Intermediate Similarity	NPD3665	Phase 1
0.8427	Intermediate Similarity	NPD3666	Approved
0.8409	Intermediate Similarity	NPD3667	Approved
0.837	Intermediate Similarity	NPD4753	Phase 2
0.8242	Intermediate Similarity	NPD5280	Approved
0.8242	Intermediate Similarity	NPD4694	Approved
0.8	Intermediate Similarity	NPD5211	Phase 2
0.8	Intermediate Similarity	NPD4221	Approved
0.8	Intermediate Similarity	NPD5281	Approved
0.8	Intermediate Similarity	NPD4223	Phase 3
0.8	Intermediate Similarity	NPD5284	Approved
0.7979	Intermediate Similarity	NPD5328	Approved
0.7959	Intermediate Similarity	NPD4755	Approved
0.7959	Intermediate Similarity	NPD6084	Phase 2
0.7959	Intermediate Similarity	NPD6083	Phase 2
0.7938	Intermediate Similarity	NPD5210	Approved
0.7938	Intermediate Similarity	NPD4629	Approved
0.7938	Intermediate Similarity	NPD5695	Phase 3
0.7935	Intermediate Similarity	NPD5329	Approved
0.7917	Intermediate Similarity	NPD6399	Phase 3
0.7917	Intermediate Similarity	NPD4202	Approved
0.7849	Intermediate Similarity	NPD5690	Phase 2
0.7849	Intermediate Similarity	NPD3618	Phase 1
0.7843	Intermediate Similarity	NPD5141	Approved
0.7826	Intermediate Similarity	NPD4197	Approved
0.7826	Intermediate Similarity	NPD3668	Phase 3
0.7812	Intermediate Similarity	NPD6079	Approved
0.78	Intermediate Similarity	NPD5286	Approved
0.78	Intermediate Similarity	NPD4700	Approved
0.78	Intermediate Similarity	NPD4696	Approved
0.78	Intermediate Similarity	NPD5285	Approved
0.7727	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD4788	Approved
0.7708	Intermediate Similarity	NPD4096	Approved
0.7692	Intermediate Similarity	NPD4692	Approved
0.7692	Intermediate Similarity	NPD4139	Approved
0.7684	Intermediate Similarity	NPD4518	Approved
0.7667	Intermediate Similarity	NPD6929	Approved
0.766	Intermediate Similarity	NPD4689	Approved
0.766	Intermediate Similarity	NPD7334	Approved
0.766	Intermediate Similarity	NPD4693	Phase 3
0.766	Intermediate Similarity	NPD6409	Approved
0.766	Intermediate Similarity	NPD4690	Approved
0.766	Intermediate Similarity	NPD5205	Approved
0.766	Intermediate Similarity	NPD4688	Approved
0.766	Intermediate Similarity	NPD4138	Approved
0.766	Intermediate Similarity	NPD7146	Approved
0.766	Intermediate Similarity	NPD5330	Approved
0.766	Intermediate Similarity	NPD6684	Approved
0.766	Intermediate Similarity	NPD7521	Approved
0.7647	Intermediate Similarity	NPD4633	Approved
0.7647	Intermediate Similarity	NPD5226	Approved
0.7647	Intermediate Similarity	NPD5224	Approved
0.7647	Intermediate Similarity	NPD5225	Approved
0.7629	Intermediate Similarity	NPD6050	Approved
0.7614	Intermediate Similarity	NPD7339	Approved
0.7614	Intermediate Similarity	NPD6942	Approved
0.7596	Intermediate Similarity	NPD5739	Approved
0.7596	Intermediate Similarity	NPD6675	Approved
0.7596	Intermediate Similarity	NPD7128	Approved
0.7596	Intermediate Similarity	NPD6402	Approved
0.7582	Intermediate Similarity	NPD6930	Phase 2
0.7582	Intermediate Similarity	NPD6931	Approved
0.7579	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7573	Intermediate Similarity	NPD5174	Approved
0.7573	Intermediate Similarity	NPD5175	Approved
0.7556	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD5133	Approved
0.7549	Intermediate Similarity	NPD5223	Approved
0.7527	Intermediate Similarity	NPD6695	Phase 3
0.7527	Intermediate Similarity	NPD5362	Discontinued
0.7526	Intermediate Similarity	NPD5692	Phase 3
0.7525	Intermediate Similarity	NPD5696	Approved
0.75	Intermediate Similarity	NPD6903	Approved
0.75	Intermediate Similarity	NPD6926	Approved
0.75	Intermediate Similarity	NPD5222	Approved
0.75	Intermediate Similarity	NPD4697	Phase 3
0.75	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6924	Approved
0.75	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5221	Approved
0.75	Intermediate Similarity	NPD5733	Approved
0.7453	Intermediate Similarity	NPD7320	Approved
0.7453	Intermediate Similarity	NPD6899	Approved
0.7453	Intermediate Similarity	NPD6881	Approved
0.7449	Intermediate Similarity	NPD7637	Suspended
0.7449	Intermediate Similarity	NPD5694	Approved
0.7449	Intermediate Similarity	NPD6411	Approved
0.7447	Intermediate Similarity	NPD7338	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD5776	Phase 2
0.7444	Intermediate Similarity	NPD6925	Approved
0.7429	Intermediate Similarity	NPD4768	Approved
0.7429	Intermediate Similarity	NPD4767	Approved
0.7426	Intermediate Similarity	NPD5173	Approved
0.7419	Intermediate Similarity	NPD4270	Approved
0.7419	Intermediate Similarity	NPD4269	Approved
0.7404	Intermediate Similarity	NPD4754	Approved
0.7391	Intermediate Similarity	NPD7514	Phase 3
0.7383	Intermediate Similarity	NPD6373	Approved
0.7383	Intermediate Similarity	NPD6372	Approved
0.7374	Intermediate Similarity	NPD5779	Approved
0.7374	Intermediate Similarity	NPD5778	Approved
0.7363	Intermediate Similarity	NPD7145	Approved
0.7358	Intermediate Similarity	NPD5697	Approved
0.7358	Intermediate Similarity	NPD6412	Phase 2
0.7358	Intermediate Similarity	NPD5701	Approved
0.7347	Intermediate Similarity	NPD5207	Approved
0.7333	Intermediate Similarity	NPD6933	Approved
0.732	Intermediate Similarity	NPD6672	Approved
0.732	Intermediate Similarity	NPD5737	Approved
0.7315	Intermediate Similarity	NPD6883	Approved
0.7315	Intermediate Similarity	NPD7102	Approved
0.7315	Intermediate Similarity	NPD7290	Approved
0.7312	Intermediate Similarity	NPD6902	Approved
0.7303	Intermediate Similarity	NPD4784	Approved
0.7303	Intermediate Similarity	NPD4785	Approved
0.7303	Intermediate Similarity	NPD4687	Approved
0.7292	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD4623	Approved
0.7292	Intermediate Similarity	NPD4519	Discontinued
0.7292	Intermediate Similarity	NPD6098	Approved
0.729	Intermediate Similarity	NPD4729	Approved
0.729	Intermediate Similarity	NPD4730	Approved
0.729	Intermediate Similarity	NPD5128	Approved
0.7283	Intermediate Similarity	NPD4195	Approved
0.7282	Intermediate Similarity	NPD7639	Approved
0.7282	Intermediate Similarity	NPD6404	Discontinued
0.7282	Intermediate Similarity	NPD7640	Approved
0.7273	Intermediate Similarity	NPD7515	Phase 2
0.7273	Intermediate Similarity	NPD5276	Approved
0.7273	Intermediate Similarity	NPD4243	Approved
0.7248	Intermediate Similarity	NPD6649	Approved
0.7248	Intermediate Similarity	NPD8130	Phase 1
0.7248	Intermediate Similarity	NPD6847	Approved
0.7248	Intermediate Similarity	NPD6617	Approved
0.7248	Intermediate Similarity	NPD6650	Approved
0.7248	Intermediate Similarity	NPD6869	Approved
0.7245	Intermediate Similarity	NPD6904	Approved
0.7245	Intermediate Similarity	NPD6101	Approved
0.7245	Intermediate Similarity	NPD6673	Approved
0.7245	Intermediate Similarity	NPD6080	Approved
0.7245	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6923	Approved
0.7241	Intermediate Similarity	NPD6922	Approved
0.7232	Intermediate Similarity	NPD7115	Discovery
0.7222	Intermediate Similarity	NPD6012	Approved
0.7222	Intermediate Similarity	NPD6014	Approved
0.7222	Intermediate Similarity	NPD8264	Approved
0.7222	Intermediate Similarity	NPD6013	Approved
0.7216	Intermediate Similarity	NPD7524	Approved
0.7216	Intermediate Similarity	NPD7750	Discontinued
0.7204	Intermediate Similarity	NPD4819	Approved
0.7204	Intermediate Similarity	NPD4821	Approved
0.7204	Intermediate Similarity	NPD7332	Phase 2
0.7204	Intermediate Similarity	NPD4820	Approved
0.7204	Intermediate Similarity	NPD4748	Discontinued
0.7204	Intermediate Similarity	NPD4695	Discontinued
0.7204	Intermediate Similarity	NPD7525	Registered
0.7204	Intermediate Similarity	NPD4822	Approved
0.7204	Intermediate Similarity	NPD4252	Approved
0.7188	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6893	Approved
0.7188	Intermediate Similarity	NPD5363	Approved
0.7184	Intermediate Similarity	NPD7638	Approved
0.7182	Intermediate Similarity	NPD8297	Approved
0.7182	Intermediate Similarity	NPD6882	Approved
0.7174	Intermediate Similarity	NPD4271	Approved
0.7174	Intermediate Similarity	NPD4268	Approved
0.7174	Intermediate Similarity	NPD3617	Approved
0.7174	Intermediate Similarity	NPD7322	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD5785	Approved
0.7159	Intermediate Similarity	NPD7144	Approved
0.7159	Intermediate Similarity	NPD7143	Approved
0.7159	Intermediate Similarity	NPD4245	Approved
0.7159	Intermediate Similarity	NPD4244	Approved
0.7158	Intermediate Similarity	NPD5331	Approved
0.7158	Intermediate Similarity	NPD5332	Approved
0.7156	Intermediate Similarity	NPD5251	Approved
0.7156	Intermediate Similarity	NPD4634	Approved
0.7156	Intermediate Similarity	NPD5248	Approved
0.7156	Intermediate Similarity	NPD5249	Phase 3
0.7156	Intermediate Similarity	NPD5247	Approved
0.7156	Intermediate Similarity	NPD5250	Approved
0.713	Intermediate Similarity	NPD6011	Approved
0.7128	Intermediate Similarity	NPD4790	Discontinued
0.7113	Intermediate Similarity	NPD5786	Approved
0.71	Intermediate Similarity	NPD5693	Phase 1
0.7091	Intermediate Similarity	NPD5215	Approved
0.7091	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD5217	Approved
0.7091	Intermediate Similarity	NPD5216	Approved
0.7079	Intermediate Similarity	NPD7151	Approved
0.7079	Intermediate Similarity	NPD7152	Approved
0.7079	Intermediate Similarity	NPD7150	Approved
0.7071	Intermediate Similarity	NPD6051	Approved
0.7065	Intermediate Similarity	NPD6932	Approved

Structure

NPC472942 OpenBabel07101719252D 34 37 0 0 1 0 0 0 0 0999 V2000 -0.5909 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 4.1622 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 -2.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 5.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1871 5.1132 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 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 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8270 6.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 6.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 5 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 1 1 1 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 29 1 6 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 27 1 0 0 0 0 25 33 2 0 0 0 0 26 30 1 6 0 0 0 26 34 1 0 0 0 0 28 4 1 6 0 0 0 29 30 1 6 0 0 0 30 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3594160
ZINC

Physicochemical Properties

Molecular Weight:	470.34
ALogP:	2.0913
MLogP:	4.32
XLogP:	4.394
# Rotatable Bonds:	15
Polar Surface Area:	77.76
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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