NPASS Natural Product

Natural Product: NPC475632

Natural Product ID:	NPC475632
Common Name:	(2S)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3,5-Dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxyoxan-2-Yl]Oxy-3,17-Dihydroxy-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-6-Methylheptan-3-One
IUPAC Name:	(2S)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
Synonyms:
Molecular Formula:	C37H60O12
Standard InCHIKey:	NBDNCFSGTFOYKR-GDHSCZBXSA-N
Standard InCHI:	InChI=1S/C37H60O12/c1-18(2)6-9-25(39)19(3)37(45)28(48-34-31(44)32(27(41)17-47-34)49-33-30(43)29(42)26(40)16-46-33)15-24-22-8-7-20-14-21(38)10-12-35(20,4)23(22)11-13-36(24,37)5/h7,18-19,21-24,26-34,38,40-45H,6,8-17H2,1-5H3/t19-,21+,22-,23+,24+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-/m1/s1
Canonical SMILES:	CC(CCC(=O)[C@H]([C@@]1(O)[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)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
NPO28180	Ornithogalum saundersiae	Species	Hyacinthaceae	Eukaryota	bulbs			PMID[11170674]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	190	nM	17938185

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 NPC475632 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	180
0.1-0.2	1035
0.2-0.3	3096
0.3-0.4	6102
0.4-0.5	9043
0.5-0.6	5056
0.6-0.7	3798
0.7-0.8	1789
0.8-0.85	664
0.85-0.9	108
0.9-0.95	14
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC86020
0.9818	High Similarity	NPC475187
0.9643	High Similarity	NPC156789
0.9558	High Similarity	NPC160084
0.9474	High Similarity	NPC473474
0.9358	High Similarity	NPC210420
0.9358	High Similarity	NPC474265
0.9211	High Similarity	NPC475182
0.9204	High Similarity	NPC161738
0.9189	High Similarity	NPC473882
0.9189	High Similarity	NPC474557
0.9174	High Similarity	NPC154856
0.9174	High Similarity	NPC52241
0.9174	High Similarity	NPC475317
0.9107	High Similarity	NPC279638
0.9043	High Similarity	NPC249553
0.9043	High Similarity	NPC182900
0.9009	High Similarity	NPC130427
0.8981	High Similarity	NPC474569
0.8974	High Similarity	NPC248202
0.8966	High Similarity	NPC169816
0.8966	High Similarity	NPC305771
0.8966	High Similarity	NPC475431
0.8966	High Similarity	NPC15918
0.8966	High Similarity	NPC94072
0.8957	High Similarity	NPC471406
0.8929	High Similarity	NPC477944
0.8929	High Similarity	NPC260665
0.8879	High Similarity	NPC476545
0.8879	High Similarity	NPC476543
0.8879	High Similarity	NPC476544
0.885	High Similarity	NPC165439
0.8829	High Similarity	NPC27551
0.8829	High Similarity	NPC114961
0.8818	High Similarity	NPC295980
0.8818	High Similarity	NPC295389
0.8761	High Similarity	NPC73455
0.8761	High Similarity	NPC200944
0.8761	High Similarity	NPC251309
0.875	High Similarity	NPC470748
0.875	High Similarity	NPC69273
0.875	High Similarity	NPC293623
0.875	High Similarity	NPC168899
0.8739	High Similarity	NPC174367
0.8739	High Similarity	NPC246205
0.8739	High Similarity	NPC40440
0.8739	High Similarity	NPC47113
0.8739	High Similarity	NPC42482
0.8729	High Similarity	NPC476542
0.8729	High Similarity	NPC256983
0.8684	High Similarity	NPC74727
0.8673	High Similarity	NPC233003
0.8655	High Similarity	NPC473505
0.8655	High Similarity	NPC476674
0.8644	High Similarity	NPC28532
0.8636	High Similarity	NPC473923
0.8636	High Similarity	NPC473476
0.8636	High Similarity	NPC210178
0.8636	High Similarity	NPC63023
0.8636	High Similarity	NPC95243
0.8636	High Similarity	NPC181845
0.8636	High Similarity	NPC242748
0.8632	High Similarity	NPC129393
0.8621	High Similarity	NPC45475
0.8618	High Similarity	NPC475487
0.8609	High Similarity	NPC473126
0.8609	High Similarity	NPC477031
0.8607	High Similarity	NPC173347
0.8607	High Similarity	NPC241008
0.8596	High Similarity	NPC204458
0.8596	High Similarity	NPC189884
0.8596	High Similarity	NPC178981
0.8596	High Similarity	NPC47063
0.8596	High Similarity	NPC138334
0.8584	High Similarity	NPC477032
0.8584	High Similarity	NPC274833
0.8584	High Similarity	NPC263827
0.8584	High Similarity	NPC285410
0.8584	High Similarity	NPC250481
0.8584	High Similarity	NPC477028
0.8584	High Similarity	NPC124677
0.8584	High Similarity	NPC477073
0.8584	High Similarity	NPC197231
0.8584	High Similarity	NPC114188
0.8583	High Similarity	NPC476673
0.8571	High Similarity	NPC1980
0.8571	High Similarity	NPC238005
0.8571	High Similarity	NPC118225
0.8571	High Similarity	NPC141196
0.8559	High Similarity	NPC113044
0.8559	High Similarity	NPC14704
0.8559	High Similarity	NPC470432
0.8559	High Similarity	NPC305423
0.8559	High Similarity	NPC283829
0.8559	High Similarity	NPC230507
0.8559	High Similarity	NPC94272
0.8559	High Similarity	NPC161676
0.8547	High Similarity	NPC190939
0.8547	High Similarity	NPC197003
0.8547	High Similarity	NPC319570
0.8545	High Similarity	NPC187400
0.8545	High Similarity	NPC100955
0.8545	High Similarity	NPC221562
0.8545	High Similarity	NPC470885
0.8545	High Similarity	NPC121566
0.8537	High Similarity	NPC473519
0.8537	High Similarity	NPC473805
0.8532	High Similarity	NPC272015
0.8525	High Similarity	NPC476966
0.8522	High Similarity	NPC477580
0.8522	High Similarity	NPC116024
0.8509	High Similarity	NPC37739
0.8509	High Similarity	NPC207845
0.8509	High Similarity	NPC1046
0.8509	High Similarity	NPC128925
0.8509	High Similarity	NPC19888
0.8509	High Similarity	NPC80843
0.8509	High Similarity	NPC46388
0.8509	High Similarity	NPC472719
0.8509	High Similarity	NPC256798
0.8509	High Similarity	NPC254255
0.85	High Similarity	NPC318135
0.85	High Similarity	NPC475194
0.85	High Similarity	NPC177820
0.85	High Similarity	NPC130229
0.85	High Similarity	NPC30188
0.8496	Intermediate Similarity	NPC106760
0.8496	Intermediate Similarity	NPC129340
0.8482	Intermediate Similarity	NPC476541
0.8482	Intermediate Similarity	NPC98696
0.8482	Intermediate Similarity	NPC476540
0.8482	Intermediate Similarity	NPC476538
0.8482	Intermediate Similarity	NPC476539
0.8475	Intermediate Similarity	NPC308459
0.8475	Intermediate Similarity	NPC473645
0.8475	Intermediate Similarity	NPC473130
0.8468	Intermediate Similarity	NPC316915
0.8468	Intermediate Similarity	NPC26798
0.8468	Intermediate Similarity	NPC102015
0.8468	Intermediate Similarity	NPC309448
0.8468	Intermediate Similarity	NPC162033
0.8462	Intermediate Similarity	NPC239293
0.8462	Intermediate Similarity	NPC470513
0.8462	Intermediate Similarity	NPC105800
0.8462	Intermediate Similarity	NPC470514
0.8462	Intermediate Similarity	NPC232237
0.8448	Intermediate Similarity	NPC160415
0.8448	Intermediate Similarity	NPC58448
0.8448	Intermediate Similarity	NPC37134
0.8448	Intermediate Similarity	NPC291903
0.8443	Intermediate Similarity	NPC311534
0.8435	Intermediate Similarity	NPC477074
0.8435	Intermediate Similarity	NPC269315
0.8435	Intermediate Similarity	NPC475208
0.8435	Intermediate Similarity	NPC102619
0.8435	Intermediate Similarity	NPC238935
0.8435	Intermediate Similarity	NPC271138
0.843	Intermediate Similarity	NPC198714
0.843	Intermediate Similarity	NPC104427
0.8421	Intermediate Similarity	NPC191763
0.8421	Intermediate Similarity	NPC269466
0.8421	Intermediate Similarity	NPC211798
0.8421	Intermediate Similarity	NPC108748
0.8421	Intermediate Similarity	NPC473481
0.8421	Intermediate Similarity	NPC235841
0.8421	Intermediate Similarity	NPC11035
0.8421	Intermediate Similarity	NPC297208
0.8421	Intermediate Similarity	NPC13193
0.8421	Intermediate Similarity	NPC31839
0.8421	Intermediate Similarity	NPC30397
0.8407	Intermediate Similarity	NPC306131
0.8407	Intermediate Similarity	NPC477809
0.8407	Intermediate Similarity	NPC300557
0.8407	Intermediate Similarity	NPC84956
0.8407	Intermediate Similarity	NPC102016
0.8407	Intermediate Similarity	NPC22779
0.8407	Intermediate Similarity	NPC73243
0.8407	Intermediate Similarity	NPC475550
0.8407	Intermediate Similarity	NPC150372
0.8407	Intermediate Similarity	NPC224098
0.8407	Intermediate Similarity	NPC249265
0.8407	Intermediate Similarity	NPC477026
0.8407	Intermediate Similarity	NPC244086
0.8407	Intermediate Similarity	NPC309278
0.8407	Intermediate Similarity	NPC208383
0.8407	Intermediate Similarity	NPC46190
0.8407	Intermediate Similarity	NPC232054
0.8407	Intermediate Similarity	NPC265655
0.8407	Intermediate Similarity	NPC477027
0.8407	Intermediate Similarity	NPC6806
0.8407	Intermediate Similarity	NPC95051
0.8407	Intermediate Similarity	NPC477070
0.8407	Intermediate Similarity	NPC171073
0.8407	Intermediate Similarity	NPC470433
0.8407	Intermediate Similarity	NPC218853
0.8407	Intermediate Similarity	NPC194207
0.8407	Intermediate Similarity	NPC8431
0.8407	Intermediate Similarity	NPC475333
0.8407	Intermediate Similarity	NPC218571
0.8407	Intermediate Similarity	NPC248746

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475632 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	189
0.1-0.2	1529
0.2-0.3	3909
0.3-0.4	2324
0.4-0.5	654
0.5-0.6	272
0.6-0.7	210
0.7-0.8	64
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8727	High Similarity	NPD6412	Phase 2
0.8182	Intermediate Similarity	NPD6370	Approved
0.8145	Intermediate Similarity	NPD7736	Approved
0.812	Intermediate Similarity	NPD8133	Approved
0.8115	Intermediate Similarity	NPD8328	Phase 3
0.8087	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.8065	Intermediate Similarity	NPD8293	Discontinued
0.8017	Intermediate Similarity	NPD6054	Approved
0.8017	Intermediate Similarity	NPD6059	Approved
0.7951	Intermediate Similarity	NPD8033	Approved
0.7937	Intermediate Similarity	NPD7319	Approved
0.7869	Intermediate Similarity	NPD8377	Approved
0.7869	Intermediate Similarity	NPD8294	Approved
0.784	Intermediate Similarity	NPD7507	Approved
0.7805	Intermediate Similarity	NPD8335	Approved
0.7805	Intermediate Similarity	NPD8380	Approved
0.7805	Intermediate Similarity	NPD8378	Approved
0.7805	Intermediate Similarity	NPD6015	Approved
0.7805	Intermediate Similarity	NPD8379	Approved
0.7805	Intermediate Similarity	NPD6016	Approved
0.7805	Intermediate Similarity	NPD8296	Approved
0.776	Intermediate Similarity	NPD7492	Approved
0.7742	Intermediate Similarity	NPD5988	Approved
0.7739	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD6319	Approved
0.7698	Intermediate Similarity	NPD6616	Approved
0.7638	Intermediate Similarity	NPD7078	Approved
0.7561	Intermediate Similarity	NPD7328	Approved
0.7561	Intermediate Similarity	NPD7327	Approved
0.7542	Intermediate Similarity	NPD6686	Approved
0.752	Intermediate Similarity	NPD8513	Phase 3
0.752	Intermediate Similarity	NPD8516	Approved
0.752	Intermediate Similarity	NPD8517	Approved
0.752	Intermediate Similarity	NPD8515	Approved
0.752	Intermediate Similarity	NPD7503	Approved
0.75	Intermediate Similarity	NPD7516	Approved
0.7477	Intermediate Similarity	NPD6399	Phase 3
0.7442	Intermediate Similarity	NPD6033	Approved
0.7438	Intermediate Similarity	NPD8297	Approved
0.7438	Intermediate Similarity	NPD6882	Approved
0.7417	Intermediate Similarity	NPD4634	Approved
0.7402	Intermediate Similarity	NPD6067	Discontinued
0.7339	Intermediate Similarity	NPD6009	Approved
0.7339	Intermediate Similarity	NPD7115	Discovery
0.7333	Intermediate Similarity	NPD6373	Approved
0.7333	Intermediate Similarity	NPD6372	Approved
0.7236	Intermediate Similarity	NPD4632	Approved
0.7227	Intermediate Similarity	NPD6402	Approved
0.7227	Intermediate Similarity	NPD5739	Approved
0.7227	Intermediate Similarity	NPD7128	Approved
0.7227	Intermediate Similarity	NPD6675	Approved
0.7222	Intermediate Similarity	NPD4786	Approved
0.7217	Intermediate Similarity	NPD6083	Phase 2
0.7217	Intermediate Similarity	NPD6084	Phase 2
0.7213	Intermediate Similarity	NPD6650	Approved
0.7213	Intermediate Similarity	NPD6649	Approved
0.7197	Intermediate Similarity	NPD5956	Approved
0.7168	Intermediate Similarity	NPD8171	Discontinued
0.7107	Intermediate Similarity	NPD6881	Approved
0.7107	Intermediate Similarity	NPD7320	Approved
0.7107	Intermediate Similarity	NPD6899	Approved
0.709	Intermediate Similarity	NPD8449	Approved
0.7083	Intermediate Similarity	NPD6008	Approved
0.7073	Intermediate Similarity	NPD8130	Phase 1
0.7073	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD4755	Approved
0.7054	Intermediate Similarity	NPD4753	Phase 2
0.7037	Intermediate Similarity	NPD8450	Suspended
0.7037	Intermediate Similarity	NPD3667	Approved
0.7025	Intermediate Similarity	NPD5701	Approved
0.7025	Intermediate Similarity	NPD5697	Approved
0.7018	Intermediate Similarity	NPD4202	Approved
0.7009	Intermediate Similarity	NPD5696	Approved
0.6992	Remote Similarity	NPD7102	Approved
0.6992	Remote Similarity	NPD6883	Approved
0.6992	Remote Similarity	NPD7290	Approved
0.6949	Remote Similarity	NPD4696	Approved
0.6949	Remote Similarity	NPD5285	Approved
0.6949	Remote Similarity	NPD4700	Approved
0.6949	Remote Similarity	NPD5286	Approved
0.6935	Remote Similarity	NPD6617	Approved
0.6935	Remote Similarity	NPD6869	Approved
0.6935	Remote Similarity	NPD6847	Approved
0.6923	Remote Similarity	NPD7902	Approved
0.6911	Remote Similarity	NPD6013	Approved
0.6911	Remote Similarity	NPD6014	Approved
0.6911	Remote Similarity	NPD6012	Approved
0.6909	Remote Similarity	NPD3666	Approved
0.6909	Remote Similarity	NPD3133	Approved
0.6909	Remote Similarity	NPD3665	Phase 1
0.6897	Remote Similarity	NPD5210	Approved
0.6897	Remote Similarity	NPD5695	Phase 3
0.6897	Remote Similarity	NPD4629	Approved
0.687	Remote Similarity	NPD7604	Phase 2
0.6846	Remote Similarity	NPD5983	Phase 2
0.6833	Remote Similarity	NPD5226	Approved
0.6833	Remote Similarity	NPD4633	Approved
0.6833	Remote Similarity	NPD5211	Phase 2
0.6833	Remote Similarity	NPD5224	Approved
0.6833	Remote Similarity	NPD5225	Approved
0.6829	Remote Similarity	NPD6011	Approved
0.6829	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD4522	Approved
0.6814	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.681	Remote Similarity	NPD7748	Approved
0.6803	Remote Similarity	NPD4768	Approved
0.6803	Remote Similarity	NPD4767	Approved
0.68	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD8337	Approved
0.6791	Remote Similarity	NPD8336	Approved
0.6786	Remote Similarity	NPD6684	Approved
0.6786	Remote Similarity	NPD6409	Approved
0.6786	Remote Similarity	NPD3618	Phase 1
0.6786	Remote Similarity	NPD7334	Approved
0.6786	Remote Similarity	NPD7146	Approved
0.6786	Remote Similarity	NPD5330	Approved
0.6786	Remote Similarity	NPD7521	Approved
0.6783	Remote Similarity	NPD8034	Phase 2
0.6783	Remote Similarity	NPD8035	Phase 2
0.6777	Remote Similarity	NPD5174	Approved
0.6777	Remote Similarity	NPD5175	Approved
0.6767	Remote Similarity	NPD6336	Discontinued
0.6754	Remote Similarity	NPD5328	Approved
0.675	Remote Similarity	NPD5223	Approved
0.6727	Remote Similarity	NPD4221	Approved
0.6727	Remote Similarity	NPD4223	Phase 3
0.6723	Remote Similarity	NPD7638	Approved
0.6721	Remote Similarity	NPD5141	Approved
0.672	Remote Similarity	NPD6371	Approved
0.6716	Remote Similarity	NPD8074	Phase 3
0.6696	Remote Similarity	NPD5329	Approved
0.6694	Remote Similarity	NPD4730	Approved
0.6694	Remote Similarity	NPD4729	Approved
0.6667	Remote Similarity	NPD7639	Approved
0.6667	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7900	Approved
0.6667	Remote Similarity	NPD7640	Approved
0.6667	Remote Similarity	NPD6903	Approved
0.6639	Remote Similarity	NPD4754	Approved
0.6638	Remote Similarity	NPD7515	Phase 2
0.6638	Remote Similarity	NPD5284	Approved
0.6638	Remote Similarity	NPD5281	Approved
0.6638	Remote Similarity	NPD6079	Approved
0.6637	Remote Similarity	NPD6098	Approved
0.6637	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD6053	Discontinued
0.6613	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.661	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD6904	Approved
0.6609	Remote Similarity	NPD6673	Approved
0.6609	Remote Similarity	NPD6080	Approved
0.6607	Remote Similarity	NPD3668	Phase 3
0.6607	Remote Similarity	NPD4197	Approved
0.6589	Remote Similarity	NPD6274	Approved
0.6587	Remote Similarity	NPD5247	Approved
0.6587	Remote Similarity	NPD5249	Phase 3
0.6587	Remote Similarity	NPD5250	Approved
0.6587	Remote Similarity	NPD5251	Approved
0.6587	Remote Similarity	NPD5248	Approved
0.6579	Remote Similarity	NPD7524	Approved
0.6565	Remote Similarity	NPD7101	Approved
0.6565	Remote Similarity	NPD7100	Approved
0.656	Remote Similarity	NPD5128	Approved
0.6555	Remote Similarity	NPD4697	Phase 3
0.6525	Remote Similarity	NPD5282	Discontinued
0.6522	Remote Similarity	NPD6672	Approved
0.6522	Remote Similarity	NPD5737	Approved
0.6518	Remote Similarity	NPD4788	Approved
0.6508	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD6411	Approved
0.6496	Remote Similarity	NPD7637	Suspended
0.6491	Remote Similarity	NPD4689	Approved
0.6491	Remote Similarity	NPD5205	Approved
0.6491	Remote Similarity	NPD4693	Phase 3
0.6491	Remote Similarity	NPD4688	Approved
0.6491	Remote Similarity	NPD4138	Approved
0.6491	Remote Similarity	NPD4690	Approved
0.6489	Remote Similarity	NPD6335	Approved
0.6486	Remote Similarity	NPD5369	Approved
0.6481	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD6908	Approved
0.6466	Remote Similarity	NPD6909	Approved
0.646	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD4225	Approved
0.6435	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD5221	Approved
0.6417	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD5222	Approved
0.6412	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD6317	Approved
0.6406	Remote Similarity	NPD5217	Approved
0.6406	Remote Similarity	NPD5216	Approved
0.6406	Remote Similarity	NPD5215	Approved
0.6404	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD7525	Registered
0.6389	Remote Similarity	NPD6942	Approved
0.6389	Remote Similarity	NPD7339	Approved
0.6379	Remote Similarity	NPD5208	Approved

Structure

NPC475632 OpenBabel07101718242D 49 54 0 0 1 0 0 0 0 0999 V2000 0.0885 4.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -3.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 3.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6581 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -5.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4945 -0.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4945 0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9945 -1.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9945 -1.6275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9945 0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4945 -0.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4945 0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2079 -3.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 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 0.2079 -6.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4945 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4945 -2.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 -2.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 16 46 1 0 0 0 0 17 27 1 0 0 0 0 17 47 1 0 0 0 0 19 3 1 6 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 35 1 0 0 0 0 21 38 1 6 0 0 0 22 8 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 35 1 6 0 0 0 24 36 1 6 0 0 0 25 39 2 0 0 0 0 26 29 1 0 0 0 0 26 40 1 6 0 0 0 27 32 1 0 0 0 0 27 41 1 1 0 0 0 28 37 1 6 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 42 1 1 0 0 0 30 33 1 0 0 0 0 30 43 1 6 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 44 1 6 0 0 0 32 49 1 1 0 0 0 33 46 1 0 0 0 0 33 49 1 1 0 0 0 34 47 1 0 0 0 0 34 48 1 1 0 0 0 35 4 1 6 0 0 0 36 37 1 1 0 0 0 37 45 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584790
ChEMBL	CHEMBL509794
ZINC

Physicochemical Properties

Molecular Weight:	696.41
ALogP:	-2.43
MLogP:	4.21
XLogP:	2.444
# Rotatable Bonds:	21
Polar Surface Area:	195.6
# H-Bond Aceptor:	12
# H-Bond Donor:	7
# Rings:	6
# Heavy Atoms:	49

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