NPASS Natural Product

Natural Product: NPC20688

Natural Product ID:	NPC20688
Common Name:	(3Beta,16Alpha)-3,16-Dihydroxyandrost-5-En-17-One
IUPAC Name:	(3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Synonyms:
Molecular Formula:	C19H28O3
Standard InCHIKey:	QQIVKFZWLZJXJT-DNKQKWOHSA-N
Standard InCHI:	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1
Canonical SMILES:	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](C2=O)O)C)C1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[14643447]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO31592	Streptomyces roseochromogenes nrrl b-1233	Species	Streptomycetaceae	Bacteria		StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT905	Individual Protein	Glucose-6-phosphate 1-dehydrogenase	Homo sapiens	IC50	=	15800	nM	22506561

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 NPC20688 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	113
0.1-0.2	730
0.2-0.3	3146
0.3-0.4	9013
0.4-0.5	7719
0.5-0.6	4106
0.6-0.7	3820
0.7-0.8	1924
0.8-0.85	234
0.85-0.9	64
0.9-0.95	17
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC327115
0.9512	High Similarity	NPC51014
0.95	High Similarity	NPC151519
0.9405	High Similarity	NPC76879
0.9268	High Similarity	NPC59453
0.9268	High Similarity	NPC221758
0.9176	High Similarity	NPC474245
0.9059	High Similarity	NPC328313
0.9048	High Similarity	NPC31564
0.9048	High Similarity	NPC474733
0.9048	High Similarity	NPC474778
0.9048	High Similarity	NPC145879
0.9048	High Similarity	NPC474732
0.9036	High Similarity	NPC321187
0.9036	High Similarity	NPC329043
0.9036	High Similarity	NPC82902
0.9036	High Similarity	NPC161423
0.9036	High Similarity	NPC58841
0.9036	High Similarity	NPC227064
0.9036	High Similarity	NPC237712
0.8966	High Similarity	NPC168027
0.8966	High Similarity	NPC185936
0.8953	High Similarity	NPC186688
0.8941	High Similarity	NPC58063
0.8941	High Similarity	NPC475740
0.8929	High Similarity	NPC469948
0.8929	High Similarity	NPC474218
0.8916	High Similarity	NPC476082
0.8916	High Similarity	NPC278648
0.8837	High Similarity	NPC53911
0.8837	High Similarity	NPC328539
0.8824	High Similarity	NPC94666
0.8824	High Similarity	NPC155011
0.8824	High Similarity	NPC469994
0.881	High Similarity	NPC85774
0.881	High Similarity	NPC214043
0.8795	High Similarity	NPC48362
0.8764	High Similarity	NPC245972
0.8764	High Similarity	NPC196485
0.8736	High Similarity	NPC326627
0.8736	High Similarity	NPC268406
0.8736	High Similarity	NPC32830
0.8736	High Similarity	NPC26959
0.8736	High Similarity	NPC310010
0.8736	High Similarity	NPC1015
0.8736	High Similarity	NPC477943
0.8736	High Similarity	NPC31985
0.8721	High Similarity	NPC317590
0.8721	High Similarity	NPC472484
0.8721	High Similarity	NPC472481
0.8721	High Similarity	NPC472482
0.8706	High Similarity	NPC470574
0.8706	High Similarity	NPC471224
0.8706	High Similarity	NPC202868
0.8696	High Similarity	NPC15390
0.8681	High Similarity	NPC18509
0.8675	High Similarity	NPC14151
0.8667	High Similarity	NPC469599
0.8652	High Similarity	NPC12722
0.8636	High Similarity	NPC48010
0.8621	High Similarity	NPC471722
0.8605	High Similarity	NPC222613
0.8605	High Similarity	NPC475022
0.8605	High Similarity	NPC118648
0.8588	High Similarity	NPC25833
0.8588	High Similarity	NPC180834
0.8588	High Similarity	NPC473246
0.8588	High Similarity	NPC472265
0.8588	High Similarity	NPC144258
0.8571	High Similarity	NPC328351
0.8571	High Similarity	NPC192428
0.8571	High Similarity	NPC49371
0.8554	High Similarity	NPC472478
0.8554	High Similarity	NPC2482
0.8523	High Similarity	NPC473999
0.8523	High Similarity	NPC119416
0.8523	High Similarity	NPC2983
0.8523	High Similarity	NPC86319
0.8523	High Similarity	NPC275740
0.8523	High Similarity	NPC309603
0.8519	High Similarity	NPC96319
0.8506	High Similarity	NPC90652
0.8506	High Similarity	NPC142361
0.8506	High Similarity	NPC474684
0.8495	Intermediate Similarity	NPC144956
0.8488	Intermediate Similarity	NPC36350
0.8488	Intermediate Similarity	NPC474083
0.8478	Intermediate Similarity	NPC190554
0.8452	Intermediate Similarity	NPC121984
0.8452	Intermediate Similarity	NPC136150
0.8444	Intermediate Similarity	NPC109305
0.8444	Intermediate Similarity	NPC233118
0.8427	Intermediate Similarity	NPC69622
0.8427	Intermediate Similarity	NPC129913
0.8427	Intermediate Similarity	NPC171441
0.8427	Intermediate Similarity	NPC320026
0.8421	Intermediate Similarity	NPC191892
0.8409	Intermediate Similarity	NPC472483
0.8409	Intermediate Similarity	NPC193360
0.8409	Intermediate Similarity	NPC143767
0.8409	Intermediate Similarity	NPC470417
0.8409	Intermediate Similarity	NPC131470
0.8391	Intermediate Similarity	NPC473168
0.8391	Intermediate Similarity	NPC72133
0.8391	Intermediate Similarity	NPC94755
0.8372	Intermediate Similarity	NPC472480
0.8372	Intermediate Similarity	NPC33913
0.8372	Intermediate Similarity	NPC474233
0.837	Intermediate Similarity	NPC305483
0.837	Intermediate Similarity	NPC328162
0.837	Intermediate Similarity	NPC96859
0.8353	Intermediate Similarity	NPC310989
0.8353	Intermediate Similarity	NPC212083
0.8353	Intermediate Similarity	NPC193347
0.8352	Intermediate Similarity	NPC111015
0.8333	Intermediate Similarity	NPC131872
0.8333	Intermediate Similarity	NPC272746
0.8333	Intermediate Similarity	NPC154101
0.8333	Intermediate Similarity	NPC164999
0.8333	Intermediate Similarity	NPC473998
0.8333	Intermediate Similarity	NPC475806
0.8333	Intermediate Similarity	NPC137657
0.8316	Intermediate Similarity	NPC87351
0.8315	Intermediate Similarity	NPC122116
0.8315	Intermediate Similarity	NPC475921
0.8315	Intermediate Similarity	NPC472477
0.8315	Intermediate Similarity	NPC472475
0.8315	Intermediate Similarity	NPC474704
0.8313	Intermediate Similarity	NPC477522
0.8313	Intermediate Similarity	NPC82635
0.8298	Intermediate Similarity	NPC83709
0.8298	Intermediate Similarity	NPC110149
0.8295	Intermediate Similarity	NPC93778
0.8295	Intermediate Similarity	NPC159046
0.8295	Intermediate Similarity	NPC73064
0.8295	Intermediate Similarity	NPC187376
0.8295	Intermediate Similarity	NPC233836
0.8295	Intermediate Similarity	NPC141292
0.8295	Intermediate Similarity	NPC298904
0.8295	Intermediate Similarity	NPC96496
0.8295	Intermediate Similarity	NPC136548
0.8293	Intermediate Similarity	NPC321016
0.8293	Intermediate Similarity	NPC107059
0.8293	Intermediate Similarity	NPC321381
0.828	Intermediate Similarity	NPC43747
0.8276	Intermediate Similarity	NPC197823
0.8276	Intermediate Similarity	NPC133954
0.8261	Intermediate Similarity	NPC127063
0.8261	Intermediate Similarity	NPC473170
0.8261	Intermediate Similarity	NPC472932
0.8261	Intermediate Similarity	NPC280725
0.8261	Intermediate Similarity	NPC472485
0.8242	Intermediate Similarity	NPC69454
0.8242	Intermediate Similarity	NPC250575
0.8242	Intermediate Similarity	NPC470375
0.8242	Intermediate Similarity	NPC477855
0.8242	Intermediate Similarity	NPC474736
0.8242	Intermediate Similarity	NPC206810
0.8242	Intermediate Similarity	NPC475255
0.8242	Intermediate Similarity	NPC472942
0.8242	Intermediate Similarity	NPC470376
0.8235	Intermediate Similarity	NPC3915
0.8235	Intermediate Similarity	NPC147066
0.8235	Intermediate Similarity	NPC328264
0.8235	Intermediate Similarity	NPC473420
0.8235	Intermediate Similarity	NPC6434
0.8229	Intermediate Similarity	NPC311612
0.8222	Intermediate Similarity	NPC85173
0.8222	Intermediate Similarity	NPC191684
0.8222	Intermediate Similarity	NPC46441
0.8222	Intermediate Similarity	NPC183283
0.8222	Intermediate Similarity	NPC126993
0.8214	Intermediate Similarity	NPC215843
0.8214	Intermediate Similarity	NPC472490
0.8214	Intermediate Similarity	NPC474113
0.8202	Intermediate Similarity	NPC292491
0.8202	Intermediate Similarity	NPC242864
0.8202	Intermediate Similarity	NPC310752
0.8202	Intermediate Similarity	NPC471724
0.8202	Intermediate Similarity	NPC474677
0.8193	Intermediate Similarity	NPC198968
0.8193	Intermediate Similarity	NPC318495
0.8193	Intermediate Similarity	NPC155986
0.8191	Intermediate Similarity	NPC147954
0.8191	Intermediate Similarity	NPC114274
0.8182	Intermediate Similarity	NPC213412
0.8182	Intermediate Similarity	NPC472494
0.8182	Intermediate Similarity	NPC74363
0.8182	Intermediate Similarity	NPC472491
0.8182	Intermediate Similarity	NPC28252
0.8182	Intermediate Similarity	NPC89077
0.8182	Intermediate Similarity	NPC475862
0.8182	Intermediate Similarity	NPC55309
0.8182	Intermediate Similarity	NPC470955
0.8172	Intermediate Similarity	NPC477853
0.8172	Intermediate Similarity	NPC173272
0.8171	Intermediate Similarity	NPC22105
0.8171	Intermediate Similarity	NPC288035
0.8171	Intermediate Similarity	NPC285893
0.8171	Intermediate Similarity	NPC304309

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC20688 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	1150
0.2-0.3	3812
0.3-0.4	2724
0.4-0.5	808
0.5-0.6	206
0.6-0.7	127
0.7-0.8	153
0.8-0.85	37
0.85-0.9	13
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.95	High Similarity	NPD3667	Approved
0.9268	High Similarity	NPD4786	Approved
0.9036	High Similarity	NPD3666	Approved
0.9036	High Similarity	NPD3133	Approved
0.9036	High Similarity	NPD3665	Phase 1
0.8824	High Similarity	NPD3618	Phase 1
0.8736	High Similarity	NPD5328	Approved
0.8736	High Similarity	NPD4753	Phase 2
0.8681	High Similarity	NPD4755	Approved
0.8605	High Similarity	NPD5279	Phase 3
0.8588	High Similarity	NPD4197	Approved
0.8588	High Similarity	NPD3668	Phase 3
0.8571	High Similarity	NPD5220	Clinical (unspecified phase)
0.8571	High Similarity	NPD4697	Phase 3
0.8571	High Similarity	NPD5222	Approved
0.8571	High Similarity	NPD5221	Approved
0.8539	High Similarity	NPD6079	Approved
0.8519	High Similarity	NPD3701	Clinical (unspecified phase)
0.8495	Intermediate Similarity	NPD5286	Approved
0.8495	Intermediate Similarity	NPD4700	Approved
0.8495	Intermediate Similarity	NPD4696	Approved
0.8495	Intermediate Similarity	NPD5285	Approved
0.8488	Intermediate Similarity	NPD5329	Approved
0.8478	Intermediate Similarity	NPD5173	Approved
0.8444	Intermediate Similarity	NPD4202	Approved
0.8404	Intermediate Similarity	NPD5223	Approved
0.8353	Intermediate Similarity	NPD4223	Phase 3
0.8353	Intermediate Similarity	NPD4221	Approved
0.8316	Intermediate Similarity	NPD4633	Approved
0.8316	Intermediate Similarity	NPD5225	Approved
0.8316	Intermediate Similarity	NPD5224	Approved
0.8316	Intermediate Similarity	NPD5226	Approved
0.8316	Intermediate Similarity	NPD5211	Phase 2
0.8313	Intermediate Similarity	NPD3617	Approved
0.8261	Intermediate Similarity	NPD5210	Approved
0.8261	Intermediate Similarity	NPD4629	Approved
0.8242	Intermediate Similarity	NPD6399	Phase 3
0.8229	Intermediate Similarity	NPD5175	Approved
0.8229	Intermediate Similarity	NPD5174	Approved
0.8229	Intermediate Similarity	NPD4754	Approved
0.8182	Intermediate Similarity	NPD5280	Approved
0.8182	Intermediate Similarity	NPD4694	Approved
0.8182	Intermediate Similarity	NPD5690	Phase 2
0.8171	Intermediate Similarity	NPD6942	Approved
0.8171	Intermediate Similarity	NPD7339	Approved
0.8144	Intermediate Similarity	NPD5141	Approved
0.8118	Intermediate Similarity	NPD4695	Discontinued
0.8085	Intermediate Similarity	NPD6083	Phase 2
0.8085	Intermediate Similarity	NPD6084	Phase 2
0.8061	Intermediate Similarity	NPD6402	Approved
0.8061	Intermediate Similarity	NPD5739	Approved
0.8061	Intermediate Similarity	NPD7128	Approved
0.8061	Intermediate Similarity	NPD4767	Approved
0.8061	Intermediate Similarity	NPD6675	Approved
0.8061	Intermediate Similarity	NPD4768	Approved
0.798	Intermediate Similarity	NPD5701	Approved
0.798	Intermediate Similarity	NPD5697	Approved
0.7978	Intermediate Similarity	NPD4689	Approved
0.7978	Intermediate Similarity	NPD7146	Approved
0.7978	Intermediate Similarity	NPD5205	Approved
0.7978	Intermediate Similarity	NPD4138	Approved
0.7978	Intermediate Similarity	NPD4693	Phase 3
0.7978	Intermediate Similarity	NPD7521	Approved
0.7978	Intermediate Similarity	NPD7334	Approved
0.7978	Intermediate Similarity	NPD4690	Approved
0.7978	Intermediate Similarity	NPD4688	Approved
0.7978	Intermediate Similarity	NPD6409	Approved
0.7978	Intermediate Similarity	NPD6684	Approved
0.7978	Intermediate Similarity	NPD5330	Approved
0.79	Intermediate Similarity	NPD6011	Approved
0.79	Intermediate Similarity	NPD4730	Approved
0.79	Intermediate Similarity	NPD7320	Approved
0.79	Intermediate Similarity	NPD6899	Approved
0.79	Intermediate Similarity	NPD5128	Approved
0.79	Intermediate Similarity	NPD6881	Approved
0.79	Intermediate Similarity	NPD4729	Approved
0.7872	Intermediate Similarity	NPD5695	Phase 3
0.7841	Intermediate Similarity	NPD4788	Approved
0.7822	Intermediate Similarity	NPD6012	Approved
0.7822	Intermediate Similarity	NPD6014	Approved
0.7822	Intermediate Similarity	NPD6372	Approved
0.7822	Intermediate Similarity	NPD6373	Approved
0.7822	Intermediate Similarity	NPD6013	Approved
0.7812	Intermediate Similarity	NPD5696	Approved
0.7802	Intermediate Similarity	NPD6903	Approved
0.7802	Intermediate Similarity	NPD5737	Approved
0.7802	Intermediate Similarity	NPD6672	Approved
0.7802	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6098	Approved
0.7745	Intermediate Similarity	NPD7102	Approved
0.7745	Intermediate Similarity	NPD5251	Approved
0.7745	Intermediate Similarity	NPD5249	Phase 3
0.7745	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7745	Intermediate Similarity	NPD5135	Approved
0.7745	Intermediate Similarity	NPD7290	Approved
0.7745	Intermediate Similarity	NPD6883	Approved
0.7745	Intermediate Similarity	NPD5247	Approved
0.7745	Intermediate Similarity	NPD5248	Approved
0.7745	Intermediate Similarity	NPD4634	Approved
0.7745	Intermediate Similarity	NPD5250	Approved
0.7745	Intermediate Similarity	NPD5169	Approved
0.7742	Intermediate Similarity	NPD7515	Phase 2
0.7723	Intermediate Similarity	NPD5168	Approved
0.767	Intermediate Similarity	NPD6869	Approved
0.767	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD6650	Approved
0.767	Intermediate Similarity	NPD6617	Approved
0.767	Intermediate Similarity	NPD8130	Phase 1
0.767	Intermediate Similarity	NPD5127	Approved
0.767	Intermediate Similarity	NPD6649	Approved
0.767	Intermediate Similarity	NPD5216	Approved
0.767	Intermediate Similarity	NPD6847	Approved
0.767	Intermediate Similarity	NPD5217	Approved
0.767	Intermediate Similarity	NPD5215	Approved
0.7667	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD4692	Approved
0.7614	Intermediate Similarity	NPD4139	Approved
0.7596	Intermediate Similarity	NPD6882	Approved
0.7596	Intermediate Similarity	NPD8297	Approved
0.7586	Intermediate Similarity	NPD4195	Approved
0.7582	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD3698	Phase 2
0.7561	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD4137	Phase 3
0.7527	Intermediate Similarity	NPD6673	Approved
0.7527	Intermediate Similarity	NPD6080	Approved
0.7527	Intermediate Similarity	NPD6904	Approved
0.7524	Intermediate Similarity	NPD4632	Approved
0.75	Intermediate Similarity	NPD7525	Registered
0.75	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD5133	Approved
0.747	Intermediate Similarity	NPD4244	Approved
0.747	Intermediate Similarity	NPD4789	Approved
0.747	Intermediate Similarity	NPD4691	Approved
0.747	Intermediate Similarity	NPD4245	Approved
0.747	Intermediate Similarity	NPD4747	Approved
0.7453	Intermediate Similarity	NPD5167	Approved
0.7439	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD6926	Approved
0.7412	Intermediate Similarity	NPD4785	Approved
0.7412	Intermediate Similarity	NPD6924	Approved
0.7412	Intermediate Similarity	NPD4784	Approved
0.7396	Intermediate Similarity	NPD7748	Approved
0.7391	Intermediate Similarity	NPD4623	Approved
0.7391	Intermediate Similarity	NPD4519	Discontinued
0.7383	Intermediate Similarity	NPD6274	Approved
0.7381	Intermediate Similarity	NPD4243	Approved
0.7381	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD5284	Approved
0.7368	Intermediate Similarity	NPD5281	Approved
0.7368	Intermediate Similarity	NPD5693	Phase 1
0.734	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD3703	Phase 2
0.7315	Intermediate Similarity	NPD6009	Approved
0.7315	Intermediate Similarity	NPD6317	Approved
0.7303	Intermediate Similarity	NPD4748	Discontinued
0.7284	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7282	Intermediate Similarity	NPD6412	Phase 2
0.7273	Intermediate Similarity	NPD7638	Approved
0.7263	Intermediate Similarity	NPD5692	Phase 3
0.7263	Intermediate Similarity	NPD4096	Approved
0.7248	Intermediate Similarity	NPD6335	Approved
0.7248	Intermediate Similarity	NPD6313	Approved
0.7248	Intermediate Similarity	NPD6314	Approved
0.7241	Intermediate Similarity	NPD6933	Approved
0.7234	Intermediate Similarity	NPD4518	Approved
0.7234	Intermediate Similarity	NPD5208	Approved
0.7228	Intermediate Similarity	NPD5091	Approved
0.7222	Intermediate Similarity	NPD6868	Approved
0.7209	Intermediate Similarity	NPD4058	Approved
0.72	Intermediate Similarity	NPD7640	Approved
0.72	Intermediate Similarity	NPD7639	Approved
0.7191	Intermediate Similarity	NPD7645	Phase 2
0.7188	Intermediate Similarity	NPD6050	Approved
0.7188	Intermediate Similarity	NPD5694	Approved
0.7184	Intermediate Similarity	NPD6008	Approved
0.7182	Intermediate Similarity	NPD7100	Approved
0.7182	Intermediate Similarity	NPD7101	Approved
0.7176	Intermediate Similarity	NPD7151	Approved
0.7176	Intermediate Similarity	NPD7150	Approved
0.7176	Intermediate Similarity	NPD7152	Approved
0.7172	Intermediate Similarity	NPD7902	Approved
0.7143	Intermediate Similarity	NPD6922	Approved
0.7143	Intermediate Similarity	NPD6923	Approved
0.7126	Intermediate Similarity	NPD5275	Approved
0.7126	Intermediate Similarity	NPD4190	Phase 3
0.7117	Intermediate Similarity	NPD6319	Approved
0.7117	Intermediate Similarity	NPD6059	Approved
0.7117	Intermediate Similarity	NPD6054	Approved
0.7111	Intermediate Similarity	NPD8259	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1696	Phase 3
0.7059	Intermediate Similarity	NPD7144	Approved
0.7059	Intermediate Similarity	NPD7143	Approved
0.7054	Intermediate Similarity	NPD6015	Approved
0.7054	Intermediate Similarity	NPD6908	Approved
0.7054	Intermediate Similarity	NPD6909	Approved
0.7054	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD6016	Approved

Structure

CID20688 OpenBabel06191715342D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5073 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8361 -1.4466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -1.4461 0.0000 C 0 0 2 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 5.0443 -2.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 6 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 6 0 0 0 15 19 1 6 0 0 0 16 17 1 0 0 0 0 16 21 1 1 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	102030
ChEMBL	CHEMBL2057645
ZINC

Physicochemical Properties

Molecular Weight:	304.20
ALogP:	-0.4772
MLogP:	3.22
XLogP:	2.7
# Rotatable Bonds:	4
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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