NPASS Natural Product

Natural Product: NPC320665

Natural Product ID:	NPC320665
Common Name:	Gestrinone
IUPAC Name:	(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Synonyms:	A-46745; Dimetriose; Gestrinone; R-2323; RU-2323
Molecular Formula:	C21H24O2
Standard InCHIKey:	BJJXHLWLUDYTGC-ANULTFPQSA-N
Standard InCHI:	InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
Canonical SMILES:	CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			PMID[11076067]

Biological Activity

Activity Type	# Activity
AC50	3
Kd	1
Potency	37

Activity Type	# Activity
Individual Protein	10
Organism	2
Others	29

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT895	Individual Protein	Testis-specific androgen-binding protein	Homo sapiens	Kd	=	7.762	nM	18330978
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		19011.5	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		8492.1	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency		16136.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		40533.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		9441.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13335.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		15089	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		5955.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		42.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2391.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		213.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29847	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		22387.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		37575.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23708.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23710.1	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		26601.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30106.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		21313.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26601.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23914.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		379	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10682.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		29.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33488.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13333.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11883.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16784.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10590.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		17782.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		9439.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		19952.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		15848.9	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC320665 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	123
0.1-0.2	842
0.2-0.3	3553
0.3-0.4	11361
0.4-0.5	7217
0.5-0.6	5292
0.6-0.7	2136
0.7-0.8	358
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8471	Intermediate Similarity	NPC150506
0.8372	Intermediate Similarity	NPC193347
0.8182	Intermediate Similarity	NPC144258
0.8111	Intermediate Similarity	NPC287079
0.8111	Intermediate Similarity	NPC136548
0.8065	Intermediate Similarity	NPC250575
0.8046	Intermediate Similarity	NPC225515
0.7957	Intermediate Similarity	NPC204341
0.7935	Intermediate Similarity	NPC268406
0.7935	Intermediate Similarity	NPC26959
0.7865	Intermediate Similarity	NPC477852
0.7865	Intermediate Similarity	NPC83569
0.7865	Intermediate Similarity	NPC69279
0.7849	Intermediate Similarity	NPC129913
0.7849	Intermediate Similarity	NPC69622
0.7831	Intermediate Similarity	NPC181204
0.7802	Intermediate Similarity	NPC222613
0.7802	Intermediate Similarity	NPC118648
0.7802	Intermediate Similarity	NPC475022
0.7778	Intermediate Similarity	NPC58841
0.7778	Intermediate Similarity	NPC473246
0.7778	Intermediate Similarity	NPC321187
0.7778	Intermediate Similarity	NPC472480
0.7778	Intermediate Similarity	NPC329043
0.7778	Intermediate Similarity	NPC161423
0.7778	Intermediate Similarity	NPC227064
0.7766	Intermediate Similarity	NPC19114
0.7765	Intermediate Similarity	NPC251435
0.7753	Intermediate Similarity	NPC260956
0.7742	Intermediate Similarity	NPC310010
0.7742	Intermediate Similarity	NPC326627
0.7732	Intermediate Similarity	NPC161147
0.7717	Intermediate Similarity	NPC58063
0.7708	Intermediate Similarity	NPC171395
0.7701	Intermediate Similarity	NPC189485
0.7692	Intermediate Similarity	NPC469948
0.7692	Intermediate Similarity	NPC29447
0.7684	Intermediate Similarity	NPC472942
0.7684	Intermediate Similarity	NPC134826
0.7667	Intermediate Similarity	NPC472492
0.7667	Intermediate Similarity	NPC470015
0.7667	Intermediate Similarity	NPC168188
0.7653	Intermediate Similarity	NPC235464
0.7653	Intermediate Similarity	NPC166745
0.764	Intermediate Similarity	NPC201912
0.764	Intermediate Similarity	NPC38350
0.764	Intermediate Similarity	NPC121984
0.764	Intermediate Similarity	NPC477372
0.7634	Intermediate Similarity	NPC471722
0.7614	Intermediate Similarity	NPC215843
0.7609	Intermediate Similarity	NPC474733
0.7609	Intermediate Similarity	NPC31564
0.7609	Intermediate Similarity	NPC474778
0.7609	Intermediate Similarity	NPC145879
0.7609	Intermediate Similarity	NPC474732
0.7609	Intermediate Similarity	NPC89077
0.7582	Intermediate Similarity	NPC237712
0.7582	Intermediate Similarity	NPC214043
0.7582	Intermediate Similarity	NPC82902
0.7582	Intermediate Similarity	NPC85774
0.7558	Intermediate Similarity	NPC77501
0.7556	Intermediate Similarity	NPC320514
0.7553	Intermediate Similarity	NPC2983
0.7553	Intermediate Similarity	NPC76879
0.7553	Intermediate Similarity	NPC477943
0.7553	Intermediate Similarity	NPC262043
0.7528	Intermediate Similarity	NPC108955
0.7528	Intermediate Similarity	NPC476809
0.7527	Intermediate Similarity	NPC93778
0.7527	Intermediate Similarity	NPC475740
0.7527	Intermediate Similarity	NPC472482
0.7527	Intermediate Similarity	NPC136948
0.7527	Intermediate Similarity	NPC472484
0.7527	Intermediate Similarity	NPC472481
0.7526	Intermediate Similarity	NPC472932
0.75	Intermediate Similarity	NPC123319
0.75	Intermediate Similarity	NPC275494
0.75	Intermediate Similarity	NPC474218
0.75	Intermediate Similarity	NPC99411
0.75	Intermediate Similarity	NPC152897
0.75	Intermediate Similarity	NPC311702
0.75	Intermediate Similarity	NPC66429
0.75	Intermediate Similarity	NPC94531
0.75	Intermediate Similarity	NPC233118
0.75	Intermediate Similarity	NPC471409
0.7474	Intermediate Similarity	NPC46281
0.7474	Intermediate Similarity	NPC320026
0.7473	Intermediate Similarity	NPC310470
0.7471	Intermediate Similarity	NPC470525
0.7449	Intermediate Similarity	NPC155676
0.7447	Intermediate Similarity	NPC472483
0.7447	Intermediate Similarity	NPC58532
0.7447	Intermediate Similarity	NPC472677
0.7447	Intermediate Similarity	NPC44181
0.7447	Intermediate Similarity	NPC328313
0.7444	Intermediate Similarity	NPC55869
0.7444	Intermediate Similarity	NPC136150
0.7444	Intermediate Similarity	NPC147066
0.7419	Intermediate Similarity	NPC472494
0.7419	Intermediate Similarity	NPC327115
0.7419	Intermediate Similarity	NPC472479
0.7419	Intermediate Similarity	NPC473168
0.7419	Intermediate Similarity	NPC72133
0.7419	Intermediate Similarity	NPC472488
0.7419	Intermediate Similarity	NPC469994
0.7419	Intermediate Similarity	NPC6247
0.7419	Intermediate Similarity	NPC472491
0.7416	Intermediate Similarity	NPC472490
0.7416	Intermediate Similarity	NPC27817
0.7416	Intermediate Similarity	NPC196827
0.7416	Intermediate Similarity	NPC477371
0.7416	Intermediate Similarity	NPC274996
0.7412	Intermediate Similarity	NPC144627
0.7396	Intermediate Similarity	NPC475806
0.7391	Intermediate Similarity	NPC59453
0.7391	Intermediate Similarity	NPC221758
0.7386	Intermediate Similarity	NPC165711
0.7368	Intermediate Similarity	NPC186688
0.7368	Intermediate Similarity	NPC31985
0.7368	Intermediate Similarity	NPC1015
0.7368	Intermediate Similarity	NPC275740
0.7368	Intermediate Similarity	NPC474918
0.7368	Intermediate Similarity	NPC86319
0.7363	Intermediate Similarity	NPC151519
0.7353	Intermediate Similarity	NPC111323
0.7347	Intermediate Similarity	NPC263347
0.7347	Intermediate Similarity	NPC259286
0.7347	Intermediate Similarity	NPC127063
0.734	Intermediate Similarity	NPC472493
0.734	Intermediate Similarity	NPC141292
0.734	Intermediate Similarity	NPC317590
0.7333	Intermediate Similarity	NPC2482
0.7333	Intermediate Similarity	NPC472478
0.7326	Intermediate Similarity	NPC300940
0.732	Intermediate Similarity	NPC474736
0.732	Intermediate Similarity	NPC474807
0.7312	Intermediate Similarity	NPC36350
0.7312	Intermediate Similarity	NPC474083
0.7312	Intermediate Similarity	NPC470574
0.7312	Intermediate Similarity	NPC33663
0.7303	Intermediate Similarity	NPC74410
0.7303	Intermediate Similarity	NPC469996
0.73	Intermediate Similarity	NPC197386
0.7292	Intermediate Similarity	NPC191684
0.7292	Intermediate Similarity	NPC48010
0.7292	Intermediate Similarity	NPC171441
0.7283	Intermediate Similarity	NPC476082
0.7283	Intermediate Similarity	NPC278648
0.7283	Intermediate Similarity	NPC102197
0.7283	Intermediate Similarity	NPC49019
0.7283	Intermediate Similarity	NPC477373
0.7273	Intermediate Similarity	NPC249954
0.7273	Intermediate Similarity	NPC110725
0.7273	Intermediate Similarity	NPC92080
0.7273	Intermediate Similarity	NPC309399
0.7263	Intermediate Similarity	NPC143767
0.7263	Intermediate Similarity	NPC48866
0.7263	Intermediate Similarity	NPC247406
0.7263	Intermediate Similarity	NPC292491
0.7263	Intermediate Similarity	NPC72397
0.7263	Intermediate Similarity	NPC310752
0.7263	Intermediate Similarity	NPC328539
0.7263	Intermediate Similarity	NPC131470
0.7255	Intermediate Similarity	NPC87351
0.7255	Intermediate Similarity	NPC473424
0.7253	Intermediate Similarity	NPC6434
0.7253	Intermediate Similarity	NPC470298
0.7245	Intermediate Similarity	NPC473172
0.7245	Intermediate Similarity	NPC8993
0.7245	Intermediate Similarity	NPC111015
0.7241	Intermediate Similarity	NPC301065
0.7241	Intermediate Similarity	NPC55527
0.7234	Intermediate Similarity	NPC183736
0.7234	Intermediate Similarity	NPC472974
0.7234	Intermediate Similarity	NPC20688
0.7234	Intermediate Similarity	NPC51014
0.7228	Intermediate Similarity	NPC144956
0.7228	Intermediate Similarity	NPC474720
0.7222	Intermediate Similarity	NPC474113
0.7216	Intermediate Similarity	NPC272746
0.7216	Intermediate Similarity	NPC45269
0.7209	Intermediate Similarity	NPC469737
0.7204	Intermediate Similarity	NPC33913
0.7204	Intermediate Similarity	NPC87552
0.7204	Intermediate Similarity	NPC472265
0.72	Intermediate Similarity	NPC18509
0.7191	Intermediate Similarity	NPC257666
0.7191	Intermediate Similarity	NPC276769
0.7191	Intermediate Similarity	NPC266193
0.7188	Intermediate Similarity	NPC305039
0.7188	Intermediate Similarity	NPC474245
0.7188	Intermediate Similarity	NPC77168
0.7188	Intermediate Similarity	NPC118011
0.7188	Intermediate Similarity	NPC36668
0.7188	Intermediate Similarity	NPC309603
0.7188	Intermediate Similarity	NPC54689
0.7188	Intermediate Similarity	NPC84271
0.7188	Intermediate Similarity	NPC102414
0.7188	Intermediate Similarity	NPC472475
0.7188	Intermediate Similarity	NPC473999

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC320665 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	1246
0.2-0.3	3895
0.3-0.4	2773
0.4-0.5	649
0.5-0.6	198
0.6-0.7	176
0.7-0.8	66
0.8-0.85	14
0.85-0.9	8
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4518	Approved
0.8837	High Similarity	NPD4690	Approved
0.8837	High Similarity	NPD4693	Phase 3
0.8837	High Similarity	NPD5205	Approved
0.8837	High Similarity	NPD4689	Approved
0.8837	High Similarity	NPD4138	Approved
0.8837	High Similarity	NPD4688	Approved
0.8621	High Similarity	NPD5280	Approved
0.8621	High Similarity	NPD4694	Approved
0.8471	Intermediate Similarity	NPD4139	Approved
0.8471	Intermediate Similarity	NPD4692	Approved
0.8409	Intermediate Similarity	NPD5690	Phase 2
0.8372	Intermediate Similarity	NPD4221	Approved
0.8372	Intermediate Similarity	NPD4223	Phase 3
0.8352	Intermediate Similarity	NPD5281	Approved
0.8352	Intermediate Similarity	NPD5284	Approved
0.8242	Intermediate Similarity	NPD4096	Approved
0.8182	Intermediate Similarity	NPD4197	Approved
0.809	Intermediate Similarity	NPD5329	Approved
0.8022	Intermediate Similarity	NPD5208	Approved
0.8	Intermediate Similarity	NPD5279	Phase 3
0.8	Intermediate Similarity	NPD4519	Discontinued
0.8	Intermediate Similarity	NPD4623	Approved
0.7872	Intermediate Similarity	NPD5133	Approved
0.7849	Intermediate Similarity	NPD5207	Approved
0.7816	Intermediate Similarity	NPD4195	Approved
0.7778	Intermediate Similarity	NPD3665	Phase 1
0.7778	Intermediate Similarity	NPD3666	Approved
0.7778	Intermediate Similarity	NPD3133	Approved
0.7766	Intermediate Similarity	NPD5694	Approved
0.7742	Intermediate Similarity	NPD4753	Phase 2
0.766	Intermediate Similarity	NPD4001	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD5692	Phase 3
0.7647	Intermediate Similarity	NPD4687	Approved
0.7619	Intermediate Similarity	NPD5276	Approved
0.7579	Intermediate Similarity	NPD6050	Approved
0.7558	Intermediate Similarity	NPD4190	Phase 3
0.7558	Intermediate Similarity	NPD5275	Approved
0.7526	Intermediate Similarity	NPD4629	Approved
0.7526	Intermediate Similarity	NPD5210	Approved
0.7526	Intermediate Similarity	NPD5695	Phase 3
0.75	Intermediate Similarity	NPD4202	Approved
0.7442	Intermediate Similarity	NPD5733	Approved
0.7419	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD4786	Approved
0.7363	Intermediate Similarity	NPD3667	Approved
0.7333	Intermediate Similarity	NPD4695	Discontinued
0.7303	Intermediate Similarity	NPD3617	Approved
0.7241	Intermediate Similarity	NPD4784	Approved
0.7241	Intermediate Similarity	NPD4785	Approved
0.7241	Intermediate Similarity	NPD4058	Approved
0.7234	Intermediate Similarity	NPD3618	Phase 1
0.7228	Intermediate Similarity	NPD5285	Approved
0.7228	Intermediate Similarity	NPD4696	Approved
0.7228	Intermediate Similarity	NPD5286	Approved
0.7216	Intermediate Similarity	NPD6079	Approved
0.72	Intermediate Similarity	NPD6083	Phase 2
0.72	Intermediate Similarity	NPD4755	Approved
0.72	Intermediate Similarity	NPD6084	Phase 2
0.7188	Intermediate Similarity	NPD6673	Approved
0.7188	Intermediate Similarity	NPD6080	Approved
0.7188	Intermediate Similarity	NPD5328	Approved
0.7188	Intermediate Similarity	NPD6904	Approved
0.7172	Intermediate Similarity	NPD5654	Approved
0.7157	Intermediate Similarity	NPD5223	Approved
0.7143	Intermediate Similarity	NPD4748	Discontinued
0.7129	Intermediate Similarity	NPD5696	Approved
0.7097	Intermediate Similarity	NPD4788	Approved
0.7093	Intermediate Similarity	NPD4747	Approved
0.7087	Intermediate Similarity	NPD4633	Approved
0.7087	Intermediate Similarity	NPD5211	Phase 2
0.7087	Intermediate Similarity	NPD5091	Approved
0.7087	Intermediate Similarity	NPD5226	Approved
0.7087	Intermediate Similarity	NPD5224	Approved
0.7087	Intermediate Similarity	NPD5225	Approved
0.7059	Intermediate Similarity	NPD4700	Approved
0.7053	Intermediate Similarity	NPD7521	Approved
0.7053	Intermediate Similarity	NPD5330	Approved
0.7053	Intermediate Similarity	NPD7146	Approved
0.7053	Intermediate Similarity	NPD6098	Approved
0.7053	Intermediate Similarity	NPD6684	Approved
0.7053	Intermediate Similarity	NPD6409	Approved
0.7053	Intermediate Similarity	NPD7334	Approved
0.7041	Intermediate Similarity	NPD5693	Phase 1
0.703	Intermediate Similarity	NPD5959	Approved
0.7019	Intermediate Similarity	NPD5175	Approved
0.7019	Intermediate Similarity	NPD5174	Approved
0.7011	Intermediate Similarity	NPD4243	Approved
0.701	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD4137	Phase 3
0.6952	Remote Similarity	NPD5141	Approved
0.6931	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD5221	Approved
0.6931	Remote Similarity	NPD5222	Approved
0.6907	Remote Similarity	NPD6903	Approved
0.6907	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.69	Remote Similarity	NPD6001	Approved
0.6897	Remote Similarity	NPD4691	Approved
0.6863	Remote Similarity	NPD5173	Approved
0.6857	Remote Similarity	NPD4754	Approved
0.6854	Remote Similarity	NPD6924	Approved
0.6854	Remote Similarity	NPD6926	Approved
0.6842	Remote Similarity	NPD3668	Phase 3
0.6832	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7331	Phase 2
0.6822	Remote Similarity	NPD5697	Approved
0.68	Remote Similarity	NPD6399	Phase 3
0.6774	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD4697	Phase 3
0.6759	Remote Similarity	NPD6881	Approved
0.6759	Remote Similarity	NPD6899	Approved
0.6759	Remote Similarity	NPD4730	Approved
0.6759	Remote Similarity	NPD4729	Approved
0.6759	Remote Similarity	NPD6011	Approved
0.6737	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5737	Approved
0.6735	Remote Similarity	NPD4723	Approved
0.6735	Remote Similarity	NPD6672	Approved
0.6735	Remote Similarity	NPD4722	Approved
0.6731	Remote Similarity	NPD6404	Discontinued
0.6729	Remote Similarity	NPD6402	Approved
0.6729	Remote Similarity	NPD4768	Approved
0.6729	Remote Similarity	NPD7128	Approved
0.6729	Remote Similarity	NPD5739	Approved
0.6729	Remote Similarity	NPD4767	Approved
0.6729	Remote Similarity	NPD6675	Approved
0.6706	Remote Similarity	NPD7341	Phase 2
0.6703	Remote Similarity	NPD6933	Approved
0.6703	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.67	Remote Similarity	NPD6411	Approved
0.6697	Remote Similarity	NPD6014	Approved
0.6697	Remote Similarity	NPD6013	Approved
0.6697	Remote Similarity	NPD6012	Approved
0.6667	Remote Similarity	NPD5701	Approved
0.6667	Remote Similarity	NPD6683	Phase 2
0.6636	Remote Similarity	NPD7102	Approved
0.6636	Remote Similarity	NPD6883	Approved
0.6636	Remote Similarity	NPD5135	Approved
0.6636	Remote Similarity	NPD5169	Approved
0.6636	Remote Similarity	NPD5247	Approved
0.6636	Remote Similarity	NPD5249	Phase 3
0.6636	Remote Similarity	NPD5250	Approved
0.6636	Remote Similarity	NPD4634	Approved
0.6636	Remote Similarity	NPD5251	Approved
0.6636	Remote Similarity	NPD5248	Approved
0.6636	Remote Similarity	NPD7290	Approved
0.6636	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD7320	Approved
0.6606	Remote Similarity	NPD5128	Approved
0.6577	Remote Similarity	NPD8130	Phase 1
0.6577	Remote Similarity	NPD5215	Approved
0.6577	Remote Similarity	NPD6650	Approved
0.6577	Remote Similarity	NPD6847	Approved
0.6577	Remote Similarity	NPD6649	Approved
0.6577	Remote Similarity	NPD6617	Approved
0.6577	Remote Similarity	NPD6869	Approved
0.6577	Remote Similarity	NPD5216	Approved
0.6577	Remote Similarity	NPD5127	Approved
0.6577	Remote Similarity	NPD5217	Approved
0.6562	Remote Similarity	NPD5332	Approved
0.6562	Remote Similarity	NPD5331	Approved
0.6552	Remote Similarity	NPD7009	Phase 2
0.6545	Remote Similarity	NPD6373	Approved
0.6545	Remote Similarity	NPD6372	Approved
0.6526	Remote Similarity	NPD5369	Approved
0.6518	Remote Similarity	NPD6882	Approved
0.6518	Remote Similarity	NPD8297	Approved
0.6517	Remote Similarity	NPD7143	Approved
0.6517	Remote Similarity	NPD7144	Approved
0.65	Remote Similarity	NPD6051	Approved
0.65	Remote Similarity	NPD6101	Approved
0.65	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD7610	Discontinued
0.6465	Remote Similarity	NPD3573	Approved
0.6465	Remote Similarity	NPD7750	Discontinued
0.646	Remote Similarity	NPD4632	Approved
0.6452	Remote Similarity	NPD6932	Approved
0.6444	Remote Similarity	NPD7152	Approved
0.6444	Remote Similarity	NPD7150	Approved
0.6444	Remote Similarity	NPD7151	Approved
0.6436	Remote Similarity	NPD5785	Approved
0.6429	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5363	Approved
0.6422	Remote Similarity	NPD6008	Approved
0.6421	Remote Similarity	NPD6931	Approved
0.6421	Remote Similarity	NPD6930	Phase 2
0.6413	Remote Similarity	NPD6942	Approved
0.6413	Remote Similarity	NPD7339	Approved
0.6408	Remote Similarity	NPD5707	Approved
0.6404	Remote Similarity	NPD6922	Approved
0.6404	Remote Similarity	NPD5167	Approved
0.6404	Remote Similarity	NPD6923	Approved
0.6392	Remote Similarity	NPD5362	Discontinued
0.6389	Remote Similarity	NPD6052	Approved
0.6383	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD7515	Phase 2
0.6364	Remote Similarity	NPD6614	Approved
0.6364	Remote Similarity	NPD6412	Phase 2

Structure

CID320665 OpenBabel06191716152D 23 26 0 0 1 0 0 0 0 0999 V2000 1.7268 0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -3.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 -1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -2.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 -1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -2.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -1.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8411 -1.4553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8409 -0.4851 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 5.9104 -3.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 3 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 7 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 1 0 0 0 21 23 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	27812
ChEMBL	CHEMBL1868702
ZINC

Physicochemical Properties

Molecular Weight:	308.18
ALogP:	1.2607
MLogP:	3.55
XLogP:	2.615
# Rotatable Bonds:	3
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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