NPASS Natural Product

Natural Product: NPC136548

Natural Product ID:	NPC136548
Common Name:	20R-Hydroxypregna-4,6-Diene-3,12-Dione
IUPAC Name:	(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
Synonyms:
Molecular Formula:	C21H28O3
Standard InCHIKey:	AXIMAQIOARWDAI-LYJJHTRHSA-N
Standard InCHI:	InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,12,15-18,22H,6-9,11H2,1-3H3/t12-,15+,16-,17+,18+,20+,21-/m1/s1
Canonical SMILES:	O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO2518	Crinum kirkii	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO18054	Curvularia coicis	Species	Pleosporaceae	Eukaryota	UNPD*
NPO8585	Verpa digitaliformis	Species	Morchellaceae	Eukaryota	UNPD*
NPO5980	Eria subsessilis	Species	Orchidaceae	Eukaryota	UNPD*
NPO1308	Veronica pectinata	Species	Plantaginaceae	Eukaryota	UNPD*
NPO5591	Fucus spiralis	Species	Fucaceae	Eukaryota	UNPD*
NPO6520	Myrica multiflora	Species	Myricaceae	Eukaryota	UNPD*
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	UNPD*
NPO6377	Cocculus diversifolius	Species	Menispermaceae	Eukaryota	UNPD*
NPO6974	Solanum racemigerum	Species	Solanaceae	Eukaryota	UNPD*
NPO3146	Ammodendron conollyi	Species	Fabaceae	Eukaryota	UNPD*
NPO24652	Toxicodendron succedaneum	Species	Anacardiaceae	Eukaryota	UNPD*
NPO8472	Knightia deplanchei	Species	Proteaceae	Eukaryota	UNPD*
NPO2361	Aconitum brevicalcaratum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO7097	Rhynchosporium orthosporum	Species	NA	Eukaryota	UNPD*
NPO5197	Streptomyces eurythermus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	UNPD*
NPO1607	Croton rhamnifolius	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO8840	Ptilidium ciliare	Species	Ptilidiaceae	Eukaryota	UNPD*
NPO6776	Trifolium apertum	Species	Fabaceae	Eukaryota	UNPD*
NPO1071	Parerythropodium fulvum	NA	NA	NA	UNPD*
NPO14048	Cryptotaenia japonica	Species	Apiaceae	Eukaryota	UNPD*
NPO15583	Tripodanthus acutifolius	Species	Loranthaceae	Eukaryota	UNPD*
NPO3664	Mesembryanthemum anatomicum	Species	Aizoaceae	Eukaryota	UNPD*
NPO4253	Viguiera annua	Species	Asteraceae	Eukaryota	UNPD*
NPO351	Cirsium dipsacolepis	Species	Asteraceae	Eukaryota	UNPD*
NPO20132	Scutellaria seleriana	Species	Lamiaceae	Eukaryota	UNPD*
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota	UNPD*
NPO2747	Hypericum triquetrifolium	Species	Hypericaceae	Eukaryota	UNPD*
NPO4082	Ophiarthrum elegans	Species	Ophiocomidae	Eukaryota	UNPD*
NPO12987	Rhododendron farrerae	Species	Ericaceae	Eukaryota	UNPD*
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	UNPD*
NPO715	Teucrium pestalozzae	Species	Lamiaceae	Eukaryota	UNPD*
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	4
Others	6

Activity Type	# Activity
Cell Line	4
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	300000	nM	17253842
NPT2	Others	Unspecified		Activity	=	116	%	17253842
NPT2	Others	Unspecified		Activity	=	138	%	17253842
NPT2	Others	Unspecified		Activity	=	127	%	17253842
NPT2	Others	Unspecified		Activity	=	120	%	17253842
NPT2	Others	Unspecified		Activity	=	117	%	17253842
NPT2	Others	Unspecified		Activity	=	93	%	17253842
NPT1475	Cell Line	WI-38 VA13	Homo sapiens	IC50	=	57.4	ug/ml	17253842
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	49.2	ug/ml	17253842

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 NPC136548 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	112
0.1-0.2	606
0.2-0.3	2845
0.3-0.4	8305
0.4-0.5	8396
0.5-0.6	5081
0.6-0.7	3550
0.7-0.8	1682
0.8-0.85	223
0.85-0.9	79
0.9-0.95	9
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9529	High Similarity	NPC19114
0.939	High Similarity	NPC473246
0.9195	High Similarity	NPC134826
0.9186	High Similarity	NPC129913
0.9167	High Similarity	NPC222613
0.9167	High Similarity	NPC475022
0.9167	High Similarity	NPC118648
0.9157	High Similarity	NPC214043
0.9157	High Similarity	NPC85774
0.9059	High Similarity	NPC58063
0.8977	High Similarity	NPC250575
0.8953	High Similarity	NPC471722
0.8941	High Similarity	NPC474733
0.8941	High Similarity	NPC474732
0.8941	High Similarity	NPC31564
0.8941	High Similarity	NPC145879
0.8941	High Similarity	NPC72133
0.8941	High Similarity	NPC474778
0.8941	High Similarity	NPC89077
0.8929	High Similarity	NPC321187
0.8929	High Similarity	NPC329043
0.8929	High Similarity	NPC161423
0.8929	High Similarity	NPC227064
0.8929	High Similarity	NPC58841
0.8929	High Similarity	NPC237712
0.8851	High Similarity	NPC275740
0.8851	High Similarity	NPC477943
0.8851	High Similarity	NPC86319
0.8837	High Similarity	NPC475740
0.8837	High Similarity	NPC93778
0.8837	High Similarity	NPC141292
0.8837	High Similarity	NPC287079
0.8824	High Similarity	NPC469948
0.8824	High Similarity	NPC474218
0.8824	High Similarity	NPC474083
0.8795	High Similarity	NPC121984
0.878	High Similarity	NPC474113
0.878	High Similarity	NPC472490
0.8764	High Similarity	NPC66429
0.8764	High Similarity	NPC152897
0.875	High Similarity	NPC191684
0.875	High Similarity	NPC69622
0.8736	High Similarity	NPC310752
0.8736	High Similarity	NPC328539
0.8736	High Similarity	NPC131470
0.8736	High Similarity	NPC44181
0.8736	High Similarity	NPC292491
0.8736	High Similarity	NPC143767
0.8721	High Similarity	NPC473168
0.8721	High Similarity	NPC327115
0.8706	High Similarity	NPC221758
0.8706	High Similarity	NPC59453
0.8706	High Similarity	NPC82902
0.8696	High Similarity	NPC103051
0.869	High Similarity	NPC151519
0.8675	High Similarity	NPC472478
0.8652	High Similarity	NPC475806
0.8652	High Similarity	NPC272746
0.8636	High Similarity	NPC84271
0.8636	High Similarity	NPC268406
0.8636	High Similarity	NPC31985
0.8636	High Similarity	NPC1015
0.8636	High Similarity	NPC102414
0.8636	High Similarity	NPC77168
0.8636	High Similarity	NPC119416
0.8636	High Similarity	NPC473999
0.8636	High Similarity	NPC186688
0.8636	High Similarity	NPC26959
0.8636	High Similarity	NPC309603
0.8605	High Similarity	NPC471224
0.8605	High Similarity	NPC470574
0.8588	High Similarity	NPC69279
0.8588	High Similarity	NPC83569
0.8571	High Similarity	NPC259286
0.8571	High Similarity	NPC263347
0.8571	High Similarity	NPC127063
0.8556	High Similarity	NPC472930
0.8556	High Similarity	NPC474807
0.8556	High Similarity	NPC69454
0.8556	High Similarity	NPC474736
0.8556	High Similarity	NPC472942
0.8539	High Similarity	NPC46281
0.8539	High Similarity	NPC183283
0.8539	High Similarity	NPC48010
0.8523	High Similarity	NPC471724
0.8506	High Similarity	NPC94666
0.8506	High Similarity	NPC469994
0.8506	High Similarity	NPC94755
0.8506	High Similarity	NPC51014
0.8495	Intermediate Similarity	NPC235464
0.8495	Intermediate Similarity	NPC166745
0.8488	Intermediate Similarity	NPC33913
0.8488	Intermediate Similarity	NPC472265
0.8478	Intermediate Similarity	NPC155676
0.8478	Intermediate Similarity	NPC249954
0.8471	Intermediate Similarity	NPC193347
0.8462	Intermediate Similarity	NPC8993
0.8462	Intermediate Similarity	NPC473172
0.8462	Intermediate Similarity	NPC56525
0.8462	Intermediate Similarity	NPC209662
0.8452	Intermediate Similarity	NPC2482
0.8444	Intermediate Similarity	NPC233116
0.8444	Intermediate Similarity	NPC473998
0.8444	Intermediate Similarity	NPC168027
0.8444	Intermediate Similarity	NPC185936
0.8444	Intermediate Similarity	NPC204341
0.8444	Intermediate Similarity	NPC63748
0.8434	Intermediate Similarity	NPC189485
0.8434	Intermediate Similarity	NPC82635
0.8427	Intermediate Similarity	NPC326627
0.8427	Intermediate Similarity	NPC310010
0.8427	Intermediate Similarity	NPC2983
0.8427	Intermediate Similarity	NPC54689
0.8409	Intermediate Similarity	NPC90652
0.8409	Intermediate Similarity	NPC233836
0.8409	Intermediate Similarity	NPC99909
0.8409	Intermediate Similarity	NPC187376
0.8409	Intermediate Similarity	NPC475772
0.8409	Intermediate Similarity	NPC317590
0.8409	Intermediate Similarity	NPC159046
0.8391	Intermediate Similarity	NPC470048
0.8391	Intermediate Similarity	NPC29447
0.8372	Intermediate Similarity	NPC278648
0.8372	Intermediate Similarity	NPC476082
0.837	Intermediate Similarity	NPC222845
0.837	Intermediate Similarity	NPC45324
0.837	Intermediate Similarity	NPC271195
0.837	Intermediate Similarity	NPC472932
0.837	Intermediate Similarity	NPC162001
0.837	Intermediate Similarity	NPC280725
0.8353	Intermediate Similarity	NPC38350
0.8353	Intermediate Similarity	NPC225515
0.8353	Intermediate Similarity	NPC116797
0.8353	Intermediate Similarity	NPC6663
0.8353	Intermediate Similarity	NPC6434
0.8353	Intermediate Similarity	NPC201912
0.8353	Intermediate Similarity	NPC136150
0.8353	Intermediate Similarity	NPC4166
0.8353	Intermediate Similarity	NPC477372
0.8352	Intermediate Similarity	NPC233118
0.8352	Intermediate Similarity	NPC475255
0.8333	Intermediate Similarity	NPC85173
0.8333	Intermediate Similarity	NPC126993
0.8333	Intermediate Similarity	NPC320026
0.8315	Intermediate Similarity	NPC328313
0.8315	Intermediate Similarity	NPC48866
0.8315	Intermediate Similarity	NPC247406
0.8315	Intermediate Similarity	NPC474677
0.8315	Intermediate Similarity	NPC470417
0.8313	Intermediate Similarity	NPC197659
0.8298	Intermediate Similarity	NPC471717
0.8295	Intermediate Similarity	NPC155011
0.8295	Intermediate Similarity	NPC20688
0.8295	Intermediate Similarity	NPC28252
0.8295	Intermediate Similarity	NPC194417
0.8295	Intermediate Similarity	NPC55309
0.828	Intermediate Similarity	NPC78473
0.828	Intermediate Similarity	NPC473164
0.828	Intermediate Similarity	NPC117133
0.828	Intermediate Similarity	NPC472941
0.828	Intermediate Similarity	NPC456
0.828	Intermediate Similarity	NPC192428
0.8276	Intermediate Similarity	NPC165064
0.8276	Intermediate Similarity	NPC144258
0.8261	Intermediate Similarity	NPC474690
0.8261	Intermediate Similarity	NPC49670
0.8261	Intermediate Similarity	NPC473162
0.8261	Intermediate Similarity	NPC245972
0.8261	Intermediate Similarity	NPC196485
0.8261	Intermediate Similarity	NPC299100
0.8261	Intermediate Similarity	NPC166906
0.8261	Intermediate Similarity	NPC469406
0.8261	Intermediate Similarity	NPC111015
0.8256	Intermediate Similarity	NPC311092
0.8256	Intermediate Similarity	NPC103486
0.8256	Intermediate Similarity	NPC260956
0.8256	Intermediate Similarity	NPC320514
0.8242	Intermediate Similarity	NPC154101
0.8242	Intermediate Similarity	NPC131872
0.8242	Intermediate Similarity	NPC297265
0.8235	Intermediate Similarity	NPC172013
0.8222	Intermediate Similarity	NPC32830
0.8222	Intermediate Similarity	NPC123912
0.8222	Intermediate Similarity	NPC76879
0.8222	Intermediate Similarity	NPC214387
0.8222	Intermediate Similarity	NPC474245
0.8214	Intermediate Similarity	NPC469996
0.8211	Intermediate Similarity	NPC51370
0.8211	Intermediate Similarity	NPC287833
0.8211	Intermediate Similarity	NPC474720
0.8202	Intermediate Similarity	NPC474684
0.8202	Intermediate Similarity	NPC472484
0.8202	Intermediate Similarity	NPC96496
0.8202	Intermediate Similarity	NPC142361
0.8202	Intermediate Similarity	NPC312215
0.8202	Intermediate Similarity	NPC472482
0.8202	Intermediate Similarity	NPC472481
0.8193	Intermediate Similarity	NPC263582
0.8193	Intermediate Similarity	NPC470525
0.8191	Intermediate Similarity	NPC473161

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC136548 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	127
0.1-0.2	953
0.2-0.3	3524
0.3-0.4	3018
0.4-0.5	955
0.5-0.6	248
0.6-0.7	142
0.7-0.8	150
0.8-0.85	30
0.85-0.9	13
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9398	High Similarity	NPD5279	Phase 3
0.8941	High Similarity	NPD3618	Phase 1
0.8929	High Similarity	NPD3665	Phase 1
0.8929	High Similarity	NPD3666	Approved
0.8929	High Similarity	NPD3133	Approved
0.8721	High Similarity	NPD4694	Approved
0.8721	High Similarity	NPD5280	Approved
0.8706	High Similarity	NPD4786	Approved
0.869	High Similarity	NPD3667	Approved
0.8652	High Similarity	NPD6079	Approved
0.8652	High Similarity	NPD5281	Approved
0.8652	High Similarity	NPD5284	Approved
0.8636	High Similarity	NPD5328	Approved
0.8506	High Similarity	NPD5690	Phase 2
0.8471	Intermediate Similarity	NPD4223	Phase 3
0.8471	Intermediate Similarity	NPD4221	Approved
0.8427	Intermediate Similarity	NPD4753	Phase 2
0.8395	Intermediate Similarity	NPD4687	Approved
0.837	Intermediate Similarity	NPD4629	Approved
0.837	Intermediate Similarity	NPD5210	Approved
0.8352	Intermediate Similarity	NPD4202	Approved
0.828	Intermediate Similarity	NPD4697	Phase 3
0.828	Intermediate Similarity	NPD5221	Approved
0.828	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD5222	Approved
0.8276	Intermediate Similarity	NPD4197	Approved
0.8191	Intermediate Similarity	NPD5173	Approved
0.8182	Intermediate Similarity	NPD5329	Approved
0.8171	Intermediate Similarity	NPD5733	Approved
0.8148	Intermediate Similarity	NPD5276	Approved
0.8132	Intermediate Similarity	NPD4096	Approved
0.8132	Intermediate Similarity	NPD5207	Approved
0.8111	Intermediate Similarity	NPD4518	Approved
0.809	Intermediate Similarity	NPD4690	Approved
0.809	Intermediate Similarity	NPD4138	Approved
0.809	Intermediate Similarity	NPD4689	Approved
0.809	Intermediate Similarity	NPD4688	Approved
0.809	Intermediate Similarity	NPD4693	Phase 3
0.809	Intermediate Similarity	NPD5205	Approved
0.8021	Intermediate Similarity	NPD4696	Approved
0.8021	Intermediate Similarity	NPD5285	Approved
0.8021	Intermediate Similarity	NPD5286	Approved
0.8	Intermediate Similarity	NPD3617	Approved
0.8	Intermediate Similarity	NPD4755	Approved
0.7979	Intermediate Similarity	NPD5695	Phase 3
0.7957	Intermediate Similarity	NPD6399	Phase 3
0.7957	Intermediate Similarity	NPD5133	Approved
0.7952	Intermediate Similarity	NPD4058	Approved
0.7938	Intermediate Similarity	NPD5223	Approved
0.7907	Intermediate Similarity	NPD4195	Approved
0.7889	Intermediate Similarity	NPD7334	Approved
0.7889	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7889	Intermediate Similarity	NPD7146	Approved
0.7889	Intermediate Similarity	NPD5330	Approved
0.7889	Intermediate Similarity	NPD6409	Approved
0.7889	Intermediate Similarity	NPD7521	Approved
0.7889	Intermediate Similarity	NPD6684	Approved
0.7865	Intermediate Similarity	NPD3668	Phase 3
0.7857	Intermediate Similarity	NPD5224	Approved
0.7857	Intermediate Similarity	NPD5226	Approved
0.7857	Intermediate Similarity	NPD5225	Approved
0.7857	Intermediate Similarity	NPD4633	Approved
0.7857	Intermediate Similarity	NPD5211	Phase 2
0.7849	Intermediate Similarity	NPD5694	Approved
0.7835	Intermediate Similarity	NPD4700	Approved
0.7812	Intermediate Similarity	NPD6083	Phase 2
0.7812	Intermediate Similarity	NPD6084	Phase 2
0.7805	Intermediate Similarity	NPD4747	Approved
0.7778	Intermediate Similarity	NPD5174	Approved
0.7778	Intermediate Similarity	NPD5175	Approved
0.7753	Intermediate Similarity	NPD4788	Approved
0.7742	Intermediate Similarity	NPD5692	Phase 3
0.7732	Intermediate Similarity	NPD5696	Approved
0.7727	Intermediate Similarity	NPD4692	Approved
0.7727	Intermediate Similarity	NPD4139	Approved
0.7717	Intermediate Similarity	NPD6672	Approved
0.7717	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD5737	Approved
0.7717	Intermediate Similarity	NPD6903	Approved
0.77	Intermediate Similarity	NPD5141	Approved
0.7692	Intermediate Similarity	NPD4623	Approved
0.7692	Intermediate Similarity	NPD4519	Discontinued
0.7683	Intermediate Similarity	NPD4137	Phase 3
0.766	Intermediate Similarity	NPD6050	Approved
0.766	Intermediate Similarity	NPD7515	Phase 2
0.7647	Intermediate Similarity	NPD6942	Approved
0.7647	Intermediate Similarity	NPD7339	Approved
0.7614	Intermediate Similarity	NPD4695	Discontinued
0.76	Intermediate Similarity	NPD4754	Approved
0.759	Intermediate Similarity	NPD4691	Approved
0.7558	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7549	Intermediate Similarity	NPD5697	Approved
0.7529	Intermediate Similarity	NPD6926	Approved
0.7529	Intermediate Similarity	NPD6924	Approved
0.7476	Intermediate Similarity	NPD6011	Approved
0.7476	Intermediate Similarity	NPD5168	Approved
0.7476	Intermediate Similarity	NPD6881	Approved
0.7476	Intermediate Similarity	NPD6899	Approved
0.7476	Intermediate Similarity	NPD4729	Approved
0.7476	Intermediate Similarity	NPD4730	Approved
0.7451	Intermediate Similarity	NPD6675	Approved
0.7451	Intermediate Similarity	NPD7128	Approved
0.7451	Intermediate Similarity	NPD4767	Approved
0.7451	Intermediate Similarity	NPD6402	Approved
0.7451	Intermediate Similarity	NPD4768	Approved
0.7451	Intermediate Similarity	NPD5739	Approved
0.7447	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6650	Approved
0.7429	Intermediate Similarity	NPD6649	Approved
0.7416	Intermediate Similarity	NPD8259	Clinical (unspecified phase)
0.7404	Intermediate Similarity	NPD6012	Approved
0.7404	Intermediate Similarity	NPD6372	Approved
0.7404	Intermediate Similarity	NPD6013	Approved
0.7404	Intermediate Similarity	NPD6373	Approved
0.7404	Intermediate Similarity	NPD6014	Approved
0.7391	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7144	Approved
0.7381	Intermediate Similarity	NPD7143	Approved
0.7379	Intermediate Similarity	NPD5701	Approved
0.7363	Intermediate Similarity	NPD3527	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD6933	Approved
0.734	Intermediate Similarity	NPD5208	Approved
0.7333	Intermediate Similarity	NPD5135	Approved
0.7333	Intermediate Similarity	NPD5251	Approved
0.7333	Intermediate Similarity	NPD7290	Approved
0.7333	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD5249	Phase 3
0.7333	Intermediate Similarity	NPD5250	Approved
0.7333	Intermediate Similarity	NPD5169	Approved
0.7333	Intermediate Similarity	NPD4634	Approved
0.7333	Intermediate Similarity	NPD7102	Approved
0.7333	Intermediate Similarity	NPD6883	Approved
0.7333	Intermediate Similarity	NPD5247	Approved
0.7333	Intermediate Similarity	NPD5248	Approved
0.7327	Intermediate Similarity	NPD5091	Approved
0.732	Intermediate Similarity	NPD7748	Approved
0.7308	Intermediate Similarity	NPD5128	Approved
0.7308	Intermediate Similarity	NPD7320	Approved
0.73	Intermediate Similarity	NPD6404	Discontinued
0.7294	Intermediate Similarity	NPD7152	Approved
0.7294	Intermediate Similarity	NPD7150	Approved
0.7294	Intermediate Similarity	NPD7151	Approved
0.7292	Intermediate Similarity	NPD6411	Approved
0.7273	Intermediate Similarity	NPD7902	Approved
0.7264	Intermediate Similarity	NPD5215	Approved
0.7264	Intermediate Similarity	NPD5127	Approved
0.7264	Intermediate Similarity	NPD6847	Approved
0.7264	Intermediate Similarity	NPD5217	Approved
0.7264	Intermediate Similarity	NPD6869	Approved
0.7264	Intermediate Similarity	NPD5216	Approved
0.7264	Intermediate Similarity	NPD8130	Phase 1
0.7264	Intermediate Similarity	NPD6617	Approved
0.7263	Intermediate Similarity	NPD6080	Approved
0.7263	Intermediate Similarity	NPD6904	Approved
0.7263	Intermediate Similarity	NPD6673	Approved
0.7262	Intermediate Similarity	NPD6923	Approved
0.7262	Intermediate Similarity	NPD6922	Approved
0.7245	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD5654	Approved
0.7222	Intermediate Similarity	NPD7525	Registered
0.7212	Intermediate Similarity	NPD6412	Phase 2
0.7196	Intermediate Similarity	NPD8297	Approved
0.7196	Intermediate Similarity	NPD6882	Approved
0.7195	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6001	Approved
0.7143	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD4632	Approved
0.7128	Intermediate Similarity	NPD6098	Approved
0.7126	Intermediate Similarity	NPD4784	Approved
0.7126	Intermediate Similarity	NPD4785	Approved
0.7113	Intermediate Similarity	NPD5693	Phase 1
0.7111	Intermediate Similarity	NPD6929	Approved
0.7103	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD5959	Approved
0.7093	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD4243	Approved
0.7093	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7115	Discovery
0.7083	Intermediate Similarity	NPD6101	Approved
0.7083	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD6932	Approved
0.7064	Intermediate Similarity	NPD5167	Approved
0.7059	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3698	Phase 2
0.7033	Intermediate Similarity	NPD4748	Discontinued
0.7033	Intermediate Similarity	NPD6930	Phase 2
0.7033	Intermediate Similarity	NPD6931	Approved
0.703	Intermediate Similarity	NPD7638	Approved
0.703	Intermediate Similarity	NPD5290	Discontinued
0.7021	Intermediate Similarity	NPD1694	Approved
0.7	Intermediate Similarity	NPD7145	Approved
0.7	Intermediate Similarity	NPD6868	Approved
0.6977	Remote Similarity	NPD4244	Approved
0.6977	Remote Similarity	NPD4789	Approved
0.6977	Remote Similarity	NPD4245	Approved
0.697	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7900	Approved
0.6961	Remote Similarity	NPD7639	Approved

Structure

CID136548 OpenBabel06191715492D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.2709 2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 -0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -2.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -2.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 1.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5187 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.4529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 0.4843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6790 -0.9681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8392 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -1.4524 0.0000 C 0 0 2 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 -1.8026 1.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 -2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 1.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 1 1 6 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 14 23 2 0 0 0 0 15 5 1 1 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 6 0 0 0 17 21 1 6 0 0 0 18 20 1 6 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	16104854
ChEMBL	CHEMBL376854
ZINC

Physicochemical Properties

Molecular Weight:	328.20
ALogP:	0.4249
MLogP:	3.44
XLogP:	2.324
# Rotatable Bonds:	5
Polar Surface Area:	54.37
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	24

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