NPASS drugs

Drug Information

Drug ID:	NPD5118
Drug Name:	Verucerfont
Molecular Formula:	C22H26N6O2
Canonical SMILES:	COc1ccc(c(c1)C)c1c(C)nn2c1nc(C)cc2N[C@H](c1onc(n1)C)CC
Standard InCHI:	InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1
Standard InCHIKey:	VKHVAUKFLBBZFJ-SFHVURJKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5118

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	519
0.1-0.2	3584
0.2-0.3	9340
0.3-0.4	11342
0.4-0.5	3845
0.5-0.6	1941
0.6-0.7	315
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.749	NPC315822
Intermediate Similarity	0.7037	NPC130570
Intermediate Similarity	0.7008	NPC471615
Intermediate Similarity	0.7004	NPC160666
Remote Similarity	0.6929	NPC305984
Remote Similarity	0.689	NPC171393
Remote Similarity	0.689	NPC295452
Remote Similarity	0.686	NPC51854
Remote Similarity	0.6831	NPC303658
Remote Similarity	0.6827	NPC115595
Remote Similarity	0.6822	NPC9729
Remote Similarity	0.6813	NPC180504
Remote Similarity	0.6803	NPC308906
Remote Similarity	0.6792	NPC242923
Remote Similarity	0.6762	NPC467439
Remote Similarity	0.6748	NPC17305
Remote Similarity	0.6747	NPC257851
Remote Similarity	0.6747	NPC157931
Remote Similarity	0.6736	NPC476465
Remote Similarity	0.6731	NPC472066
Remote Similarity	0.6731	NPC472067
Remote Similarity	0.6731	NPC472031
Remote Similarity	0.6724	NPC280638
Remote Similarity	0.672	NPC471762
Remote Similarity	0.6707	NPC323969
Remote Similarity	0.6706	NPC30540
Remote Similarity	0.668	NPC141053
Remote Similarity	0.6667	NPC35761
Remote Similarity	0.6667	NPC48317
Remote Similarity	0.6653	NPC194740
Remote Similarity	0.6602	NPC184680
Remote Similarity	0.6587	NPC66777
Remote Similarity	0.6587	NPC237978
Remote Similarity	0.6583	NPC470164
Remote Similarity	0.6583	NPC323345
Remote Similarity	0.6579	NPC63109
Remote Similarity	0.6576	NPC470785
Remote Similarity	0.6576	NPC470784
Remote Similarity	0.6554	NPC74619
Remote Similarity	0.6543	NPC199667
Remote Similarity	0.654	NPC26543
Remote Similarity	0.6537	NPC184225
Remote Similarity	0.6532	NPC250178
Remote Similarity	0.6531	NPC469592
Remote Similarity	0.6531	NPC471080
Remote Similarity	0.6527	NPC472068
Remote Similarity	0.6512	NPC101350
Remote Similarity	0.6507	NPC478009
Remote Similarity	0.6502	NPC473181
Remote Similarity	0.65	NPC223427
Remote Similarity	0.649	NPC471603
Remote Similarity	0.6475	NPC471304
Remote Similarity	0.6473	NPC235685
Remote Similarity	0.6471	NPC315467
Remote Similarity	0.6459	NPC208898
Remote Similarity	0.6458	NPC295898
Remote Similarity	0.6442	NPC303374
Remote Similarity	0.6437	NPC39092
Remote Similarity	0.6431	NPC150447
Remote Similarity	0.6426	NPC469594
Remote Similarity	0.6423	NPC94157
Remote Similarity	0.642	NPC243850
Remote Similarity	0.6417	NPC323244
Remote Similarity	0.6417	NPC187145
Remote Similarity	0.6411	NPC62995
Remote Similarity	0.6411	NPC274982
Remote Similarity	0.6402	NPC287437
Remote Similarity	0.6392	NPC314954
Remote Similarity	0.6391	NPC56271
Remote Similarity	0.6389	NPC280272
Remote Similarity	0.6387	NPC267928
Remote Similarity	0.6387	NPC478010
Remote Similarity	0.6386	NPC12100
Remote Similarity	0.6381	NPC469554
Remote Similarity	0.6381	NPC101543
Remote Similarity	0.6375	NPC176538
Remote Similarity	0.6375	NPC329747
Remote Similarity	0.6375	NPC472099
Remote Similarity	0.6375	NPC329793
Remote Similarity	0.6371	NPC50511
Remote Similarity	0.6367	NPC469589
Remote Similarity	0.6364	NPC476138
Remote Similarity	0.6364	NPC475774
Remote Similarity	0.6364	NPC245816
Remote Similarity	0.6356	NPC473180
Remote Similarity	0.6356	NPC472098
Remote Similarity	0.6349	NPC232727
Remote Similarity	0.6346	NPC28945
Remote Similarity	0.6345	NPC170114
Remote Similarity	0.6341	NPC123976
Remote Similarity	0.6341	NPC167860
Remote Similarity	0.6337	NPC285558
Remote Similarity	0.6335	NPC136924
Remote Similarity	0.6333	NPC18487
Remote Similarity	0.6331	NPC478011
Remote Similarity	0.6327	NPC82548
Remote Similarity	0.6322	NPC474183
Remote Similarity	0.632	NPC144114
Remote Similarity	0.6318	NPC328924
Remote Similarity	0.6316	NPC208284
Remote Similarity	0.6312	NPC478081
Remote Similarity	0.631	NPC478006
Remote Similarity	0.631	NPC272174
Remote Similarity	0.6308	NPC314176
Remote Similarity	0.6307	NPC19872
Remote Similarity	0.6305	NPC470549
Remote Similarity	0.6301	NPC174758
Remote Similarity	0.6299	NPC122436
Remote Similarity	0.6296	NPC476098
Remote Similarity	0.6296	NPC53534
Remote Similarity	0.6295	NPC96321
Remote Similarity	0.6295	NPC473041
Remote Similarity	0.6293	NPC176127
Remote Similarity	0.6287	NPC133140
Remote Similarity	0.6287	NPC195268
Remote Similarity	0.6283	NPC314882
Remote Similarity	0.6279	NPC260434
Remote Similarity	0.6275	NPC113369
Remote Similarity	0.6274	NPC477066
Remote Similarity	0.6272	NPC77101
Remote Similarity	0.6271	NPC76748
Remote Similarity	0.6266	NPC84478
Remote Similarity	0.6265	NPC476287
Remote Similarity	0.6265	NPC311906
Remote Similarity	0.6261	NPC307963
Remote Similarity	0.626	NPC475910
Remote Similarity	0.626	NPC287208
Remote Similarity	0.626	NPC46970
Remote Similarity	0.6255	NPC473186
Remote Similarity	0.625	NPC477067
Remote Similarity	0.625	NPC478082
Remote Similarity	0.625	NPC177404
Remote Similarity	0.6246	NPC477633
Remote Similarity	0.6245	NPC132642
Remote Similarity	0.6245	NPC92111
Remote Similarity	0.6245	NPC312872
Remote Similarity	0.624	NPC50562
Remote Similarity	0.624	NPC326363
Remote Similarity	0.6236	NPC41501
Remote Similarity	0.6229	NPC296527
Remote Similarity	0.6226	NPC478078
Remote Similarity	0.6226	NPC473185
Remote Similarity	0.6225	NPC264176
Remote Similarity	0.6225	NPC26679
Remote Similarity	0.622	NPC474896
Remote Similarity	0.622	NPC60621
Remote Similarity	0.622	NPC473317
Remote Similarity	0.6215	NPC67658
Remote Similarity	0.6215	NPC152768
Remote Similarity	0.6215	NPC322064
Remote Similarity	0.6215	NPC148183
Remote Similarity	0.6214	NPC478012
Remote Similarity	0.6211	NPC125597
Remote Similarity	0.6211	NPC21638
Remote Similarity	0.6207	NPC325976
Remote Similarity	0.6207	NPC39370
Remote Similarity	0.6206	NPC213530
Remote Similarity	0.6206	NPC193267
Remote Similarity	0.6206	NPC17565
Remote Similarity	0.6206	NPC473179
Remote Similarity	0.6203	NPC81939
Remote Similarity	0.62	NPC162530
Remote Similarity	0.62	NPC236668
Remote Similarity	0.6196	NPC31097
Remote Similarity	0.6194	NPC91868
Remote Similarity	0.6194	NPC63971
Remote Similarity	0.6194	NPC71238
Remote Similarity	0.6192	NPC196718
Remote Similarity	0.6189	NPC473540
Remote Similarity	0.6187	NPC117980
Remote Similarity	0.6187	NPC24370
Remote Similarity	0.6187	NPC319232
Remote Similarity	0.6183	NPC295228
Remote Similarity	0.6181	NPC225279
Remote Similarity	0.618	NPC475666
Remote Similarity	0.6178	NPC69843
Remote Similarity	0.6175	NPC146976
Remote Similarity	0.6173	NPC477019
Remote Similarity	0.6172	NPC65277
Remote Similarity	0.6169	NPC185782
Remote Similarity	0.6169	NPC220852
Remote Similarity	0.6168	NPC41982
Remote Similarity	0.6165	NPC477806
Remote Similarity	0.6165	NPC477805
Remote Similarity	0.6165	NPC477796
Remote Similarity	0.6165	NPC477795
Remote Similarity	0.616	NPC285343
Remote Similarity	0.616	NPC242928
Remote Similarity	0.616	NPC230805
Remote Similarity	0.616	NPC15801
Remote Similarity	0.6159	NPC152620
Remote Similarity	0.6157	NPC17437
Remote Similarity	0.6154	NPC475253
Remote Similarity	0.6154	NPC270918
Remote Similarity	0.6151	NPC141915
Remote Similarity	0.6151	NPC114335
Remote Similarity	0.6151	NPC280964
Remote Similarity	0.6144	NPC204385
Remote Similarity	0.6142	NPC168209
Remote Similarity	0.6142	NPC288987

Drug Structure

NPD5118 OpenBabel08211706322D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4591 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3424 2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 2.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7462 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7681 0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0552 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0989 1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 2.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 0.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0334 1.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 13 23 2 0 0 0 0 14 20 1 0 0 0 0 14 26 2 0 0 0 0 15 24 1 0 0 0 0 15 27 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 18 7 1 6 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11596613
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.21
ALogP	0.6721
MLogP	3
XLogP	4.754
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	90.37
RO5 Violation	0