NPASS drugs

Drug Information

Drug ID:	NPD8287
Drug Name:	Cenicriviroc Mesylate
Molecular Formula:	C41H52N4O4S.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC
Standard InCHI:	InChI=1S/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1
Standard InCHIKey:	IXPBPUPDRDCRSY-YLZLUMLXSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8287

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	473
0.1-0.2	2987
0.2-0.3	9800
0.3-0.4	8003
0.4-0.5	7339
0.5-0.6	1959
0.6-0.7	327
0.7-0.8	2
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	0.7137	NPC308906
Intermediate Similarity	0.7131	NPC242923
Remote Similarity	0.6909	NPC478013
Remote Similarity	0.68	NPC314056
Remote Similarity	0.6774	NPC174758
Remote Similarity	0.6773	NPC472789
Remote Similarity	0.6772	NPC477633
Remote Similarity	0.6755	NPC39092
Remote Similarity	0.675	NPC478011
Remote Similarity	0.6744	NPC187145
Remote Similarity	0.6742	NPC471614
Remote Similarity	0.6726	NPC314176
Remote Similarity	0.668	NPC17305
Remote Similarity	0.6679	NPC150447
Remote Similarity	0.6667	NPC82548
Remote Similarity	0.6653	NPC280638
Remote Similarity	0.6631	NPC478012
Remote Similarity	0.6615	NPC323244
Remote Similarity	0.6614	NPC274982
Remote Similarity	0.6604	NPC28945
Remote Similarity	0.6604	NPC477796
Remote Similarity	0.6604	NPC477805
Remote Similarity	0.6604	NPC477795
Remote Similarity	0.6604	NPC477806
Remote Similarity	0.6602	NPC125597
Remote Similarity	0.66	NPC287208
Remote Similarity	0.6593	NPC314882
Remote Similarity	0.6592	NPC99891
Remote Similarity	0.6588	NPC12100
Remote Similarity	0.6576	NPC323969
Remote Similarity	0.6574	NPC174672
Remote Similarity	0.6558	NPC478006
Remote Similarity	0.655	NPC473317
Remote Similarity	0.6546	NPC257511
Remote Similarity	0.6541	NPC285343
Remote Similarity	0.6527	NPC471762
Remote Similarity	0.6517	NPC30540
Remote Similarity	0.6517	NPC101350
Remote Similarity	0.6515	NPC328924
Remote Similarity	0.6513	NPC24370
Remote Similarity	0.6513	NPC319232
Remote Similarity	0.6512	NPC478009
Remote Similarity	0.6502	NPC115595
Remote Similarity	0.6491	NPC323752
Remote Similarity	0.6491	NPC477634
Remote Similarity	0.6482	NPC123976
Remote Similarity	0.6482	NPC167860
Remote Similarity	0.6479	NPC235685
Remote Similarity	0.6477	NPC315467
Remote Similarity	0.6473	NPC168209
Remote Similarity	0.6437	NPC122436
Remote Similarity	0.6436	NPC153400
Remote Similarity	0.6434	NPC467439
Remote Similarity	0.6429	NPC141053
Remote Similarity	0.6429	NPC220852
Remote Similarity	0.6426	NPC232727
Remote Similarity	0.6426	NPC157931
Remote Similarity	0.6423	NPC60621
Remote Similarity	0.6416	NPC41982
Remote Similarity	0.6415	NPC160666
Remote Similarity	0.6404	NPC253675
Remote Similarity	0.6402	NPC66777
Remote Similarity	0.6398	NPC243633
Remote Similarity	0.6398	NPC175150
Remote Similarity	0.6396	NPC478010
Remote Similarity	0.6391	NPC473186
Remote Similarity	0.639	NPC472435
Remote Similarity	0.6388	NPC470018
Remote Similarity	0.6385	NPC477533
Remote Similarity	0.6385	NPC472099
Remote Similarity	0.6381	NPC295228
Remote Similarity	0.638	NPC472436
Remote Similarity	0.6377	NPC326363
Remote Similarity	0.6367	NPC110602
Remote Similarity	0.6367	NPC264176
Remote Similarity	0.6367	NPC31385
Remote Similarity	0.6367	NPC75726
Remote Similarity	0.6364	NPC26543
Remote Similarity	0.6364	NPC257851
Remote Similarity	0.636	NPC198503
Remote Similarity	0.636	NPC316756
Remote Similarity	0.6357	NPC170114
Remote Similarity	0.6353	NPC290689
Remote Similarity	0.635	NPC35761
Remote Similarity	0.6349	NPC285558
Remote Similarity	0.6346	NPC193267
Remote Similarity	0.6346	NPC213530
Remote Similarity	0.6344	NPC63109
Remote Similarity	0.6343	NPC39370
Remote Similarity	0.6341	NPC198673
Remote Similarity	0.6337	NPC78609
Remote Similarity	0.6337	NPC472434
Remote Similarity	0.6335	NPC295898
Remote Similarity	0.633	NPC49547
Remote Similarity	0.6328	NPC208284
Remote Similarity	0.6324	NPC295452
Remote Similarity	0.6324	NPC171393
Remote Similarity	0.632	NPC176538
Remote Similarity	0.6318	NPC470549
Remote Similarity	0.6305	NPC168911
Remote Similarity	0.6304	NPC471603
Remote Similarity	0.6302	NPC74575
Remote Similarity	0.6299	NPC249583
Remote Similarity	0.6292	NPC260434
Remote Similarity	0.6289	NPC470020
Remote Similarity	0.6289	NPC113369
Remote Similarity	0.6284	NPC136924
Remote Similarity	0.6283	NPC325976
Remote Similarity	0.6279	NPC266931
Remote Similarity	0.6279	NPC476287
Remote Similarity	0.6278	NPC315822
Remote Similarity	0.6278	NPC237978
Remote Similarity	0.6277	NPC208522
Remote Similarity	0.6275	NPC476465
Remote Similarity	0.6269	NPC305984
Remote Similarity	0.6264	NPC153467
Remote Similarity	0.6263	NPC74619
Remote Similarity	0.6255	NPC19872
Remote Similarity	0.6245	NPC477630
Remote Similarity	0.6245	NPC53144
Remote Similarity	0.6245	NPC477635
Remote Similarity	0.624	NPC239954
Remote Similarity	0.624	NPC72211
Remote Similarity	0.6235	NPC79213
Remote Similarity	0.6235	NPC4687
Remote Similarity	0.6231	NPC475253
Remote Similarity	0.6231	NPC152768
Remote Similarity	0.6231	NPC148183
Remote Similarity	0.623	NPC469308
Remote Similarity	0.6228	NPC258048
Remote Similarity	0.6226	NPC21638
Remote Similarity	0.6217	NPC314954
Remote Similarity	0.6214	NPC303374
Remote Similarity	0.6212	NPC46970
Remote Similarity	0.6209	NPC91868
Remote Similarity	0.6209	NPC63971
Remote Similarity	0.6207	NPC27041
Remote Similarity	0.6206	NPC284685
Remote Similarity	0.6202	NPC54981
Remote Similarity	0.6196	NPC45190
Remote Similarity	0.6196	NPC475666
Remote Similarity	0.6194	NPC69843
Remote Similarity	0.6194	NPC92111
Remote Similarity	0.6187	NPC472031
Remote Similarity	0.6187	NPC472067
Remote Similarity	0.6187	NPC472066
Remote Similarity	0.6185	NPC180504
Remote Similarity	0.6184	NPC191489
Remote Similarity	0.6183	NPC303658
Remote Similarity	0.6183	NPC473041
Remote Similarity	0.6181	NPC75498
Remote Similarity	0.6181	NPC245816
Remote Similarity	0.6181	NPC476138
Remote Similarity	0.618	NPC110151
Remote Similarity	0.6178	NPC94157
Remote Similarity	0.6178	NPC310211
Remote Similarity	0.6178	NPC308137
Remote Similarity	0.6174	NPC280799
Remote Similarity	0.6173	NPC472068
Remote Similarity	0.6172	NPC243850
Remote Similarity	0.6169	NPC324149
Remote Similarity	0.6165	NPC56271
Remote Similarity	0.6163	NPC471304
Remote Similarity	0.6162	NPC24802
Remote Similarity	0.616	NPC70259
Remote Similarity	0.6159	NPC81939
Remote Similarity	0.6159	NPC470504
Remote Similarity	0.6157	NPC470500
Remote Similarity	0.6157	NPC194740
Remote Similarity	0.6154	NPC76748
Remote Similarity	0.6154	NPC149471
Remote Similarity	0.6154	NPC271215
Remote Similarity	0.6154	NPC282247
Remote Similarity	0.6154	NPC236668
Remote Similarity	0.6151	NPC270515
Remote Similarity	0.6151	NPC210434
Remote Similarity	0.6148	NPC101543
Remote Similarity	0.6148	NPC469554
Remote Similarity	0.6148	NPC102593
Remote Similarity	0.6148	NPC196718
Remote Similarity	0.6145	NPC169402
Remote Similarity	0.6145	NPC307963
Remote Similarity	0.6142	NPC211813
Remote Similarity	0.614	NPC470017
Remote Similarity	0.6139	NPC87413
Remote Similarity	0.6136	NPC150239
Remote Similarity	0.6136	NPC225279
Remote Similarity	0.6135	NPC53534
Remote Similarity	0.6135	NPC267928
Remote Similarity	0.6134	NPC24019
Remote Similarity	0.6133	NPC300156
Remote Similarity	0.613	NPC146976
Remote Similarity	0.613	NPC478157
Remote Similarity	0.613	NPC50562
Remote Similarity	0.6128	NPC130570
Remote Similarity	0.6126	NPC329747
Remote Similarity	0.6125	NPC22481
Remote Similarity	0.6125	NPC329631
Remote Similarity	0.6123	NPC75179
Remote Similarity	0.612	NPC43787

Drug Structure

NPD8287 OpenBabel08211713002D 57 60 0 0 0 0 0 0 0 0999 V2000 15.6680 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 -2.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 -1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8020 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -1.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8020 -4.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 -5.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6058 -7.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 -5.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -5.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -6.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 -7.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3379 -6.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 -4.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -4.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9359 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0699 -6.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0699 -7.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 -6.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 -6.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -3.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -2.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6058 -6.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 -5.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -6.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0077 -5.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -6.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3379 -7.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0077 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -7.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 -3.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -7.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 -4.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -2.3836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -8.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9359 -5.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2039 -7.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -4.3169 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -10.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -11.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.4141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -8.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 32 2 0 0 0 0 11 16 2 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 36 2 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 38 2 0 0 0 0 16 38 1 0 0 0 0 17 39 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 45 1 0 0 0 0 21 44 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 33 2 0 0 0 0 25 35 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 37 2 0 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 37 1 0 0 0 0 29 50 1 0 0 0 0 30 42 2 0 0 0 0 30 45 1 0 0 0 0 32 33 1 0 0 0 0 34 41 1 0 0 0 0 35 40 2 0 0 0 0 36 43 1 0 0 0 0 37 45 1 0 0 0 0 38 49 1 0 0 0 0 39 50 1 0 0 0 0 40 44 1 0 0 0 0 41 43 1 0 0 0 0 41 46 2 0 0 0 0 43 56 1 0 0 0 0 50 47 2 1 0 0 0 51 55 1 0 0 0 0 52 55 1 0 0 0 0 52 57 1 0 0 0 0 53 55 2 0 0 0 0 54 55 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	696.37
ALogP	-1.4985
MLogP	4.98
XLogP	7.746
HDA	7
HBD	1
Rotatable Bonds	22
TPSA	104.9
RO5 Violation	2