NPASS drugs

Drug Information

Drug ID:	NPD6058
Drug Name:	VX-765
Molecular Formula:	C24H33ClN4O6
Canonical SMILES:	CCO[C@@H]1OC(=O)C[C@@H]1N=C([C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)N=C(c1ccc(c(c1)Cl)N)O)O
Standard InCHI:	InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1
Standard InCHIKey:	SJDDOCKBXFJEJB-MOKWFATOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6058

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	175
0.1-0.2	1161
0.2-0.3	6551
0.3-0.4	14887
0.4-0.5	5721
0.5-0.6	2128
0.6-0.7	267
0.7-0.8	0
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
Remote Similarity	0.6961	NPC7817
Remote Similarity	0.6961	NPC475168
Remote Similarity	0.6915	NPC189116
Remote Similarity	0.691	NPC314388
Remote Similarity	0.691	NPC315283
Remote Similarity	0.6906	NPC254798
Remote Similarity	0.6872	NPC316008
Remote Similarity	0.6872	NPC313867
Remote Similarity	0.6848	NPC470902
Remote Similarity	0.6833	NPC314358
Remote Similarity	0.6796	NPC311658
Remote Similarity	0.6784	NPC24661
Remote Similarity	0.6784	NPC44357
Remote Similarity	0.6754	NPC265592
Remote Similarity	0.6754	NPC275134
Remote Similarity	0.6741	NPC323198
Remote Similarity	0.6725	NPC473702
Remote Similarity	0.6725	NPC256007
Remote Similarity	0.6711	NPC112839
Remote Similarity	0.6711	NPC137437
Remote Similarity	0.6681	NPC243782
Remote Similarity	0.6667	NPC477462
Remote Similarity	0.6651	NPC471663
Remote Similarity	0.6629	NPC471264
Remote Similarity	0.6629	NPC471265
Remote Similarity	0.6533	NPC39822
Remote Similarity	0.651	NPC133470
Remote Similarity	0.651	NPC289776
Remote Similarity	0.651	NPC191863
Remote Similarity	0.6503	NPC315266
Remote Similarity	0.6492	NPC114806
Remote Similarity	0.6458	NPC68650
Remote Similarity	0.6448	NPC476978
Remote Similarity	0.644	NPC24617
Remote Similarity	0.644	NPC211525
Remote Similarity	0.644	NPC153694
Remote Similarity	0.6439	NPC51047
Remote Similarity	0.6436	NPC56685
Remote Similarity	0.6429	NPC475204
Remote Similarity	0.6429	NPC475123
Remote Similarity	0.6429	NPC469427
Remote Similarity	0.6429	NPC469426
Remote Similarity	0.6415	NPC311357
Remote Similarity	0.6414	NPC471165
Remote Similarity	0.6413	NPC5620
Remote Similarity	0.6413	NPC209509
Remote Similarity	0.6409	NPC92784
Remote Similarity	0.6409	NPC470884
Remote Similarity	0.6409	NPC98424
Remote Similarity	0.6409	NPC178662
Remote Similarity	0.6409	NPC287358
Remote Similarity	0.6409	NPC476133
Remote Similarity	0.6396	NPC274268
Remote Similarity	0.6359	NPC61004
Remote Similarity	0.6359	NPC470069
Remote Similarity	0.6359	NPC52059
Remote Similarity	0.6339	NPC269398
Remote Similarity	0.6339	NPC263493
Remote Similarity	0.6332	NPC158277
Remote Similarity	0.6329	NPC470728
Remote Similarity	0.6327	NPC278887
Remote Similarity	0.6324	NPC322878
Remote Similarity	0.6322	NPC6975
Remote Similarity	0.6321	NPC469901
Remote Similarity	0.6321	NPC243673
Remote Similarity	0.6321	NPC148468
Remote Similarity	0.6321	NPC97380
Remote Similarity	0.6321	NPC469443
Remote Similarity	0.6321	NPC63210
Remote Similarity	0.6321	NPC310403
Remote Similarity	0.6321	NPC263709
Remote Similarity	0.6318	NPC314817
Remote Similarity	0.6318	NPC66191
Remote Similarity	0.6318	NPC316297
Remote Similarity	0.6313	NPC89831
Remote Similarity	0.6304	NPC161069
Remote Similarity	0.6301	NPC202521
Remote Similarity	0.6294	NPC473000
Remote Similarity	0.6293	NPC291759
Remote Similarity	0.629	NPC81026
Remote Similarity	0.6289	NPC472842
Remote Similarity	0.6286	NPC473371
Remote Similarity	0.6284	NPC319645
Remote Similarity	0.6283	NPC469903
Remote Similarity	0.6278	NPC287401
Remote Similarity	0.6277	NPC129666
Remote Similarity	0.6274	NPC293917
Remote Similarity	0.6269	NPC469898
Remote Similarity	0.6268	NPC328763
Remote Similarity	0.6263	NPC473341
Remote Similarity	0.6263	NPC262166
Remote Similarity	0.6263	NPC40234
Remote Similarity	0.6257	NPC130309
Remote Similarity	0.6256	NPC326333
Remote Similarity	0.6256	NPC319232
Remote Similarity	0.6256	NPC24370
Remote Similarity	0.6245	NPC95240
Remote Similarity	0.6244	NPC209463
Remote Similarity	0.6244	NPC472115
Remote Similarity	0.6244	NPC133591
Remote Similarity	0.6244	NPC472114
Remote Similarity	0.6243	NPC476990
Remote Similarity	0.6238	NPC269750
Remote Similarity	0.6238	NPC194671
Remote Similarity	0.6237	NPC266741
Remote Similarity	0.6228	NPC124920
Remote Similarity	0.6228	NPC304307
Remote Similarity	0.6228	NPC118559
Remote Similarity	0.6228	NPC34580
Remote Similarity	0.6224	NPC313757
Remote Similarity	0.6224	NPC472923
Remote Similarity	0.6223	NPC240848
Remote Similarity	0.6222	NPC246079
Remote Similarity	0.6221	NPC471155
Remote Similarity	0.6219	NPC469900
Remote Similarity	0.6218	NPC297145
Remote Similarity	0.6218	NPC197743
Remote Similarity	0.6216	NPC468984
Remote Similarity	0.6211	NPC162104
Remote Similarity	0.6205	NPC241794
Remote Similarity	0.6203	NPC262077
Remote Similarity	0.6202	NPC473298
Remote Similarity	0.6201	NPC100547
Remote Similarity	0.62	NPC248670
Remote Similarity	0.6199	NPC326027
Remote Similarity	0.6198	NPC476268
Remote Similarity	0.6198	NPC244509
Remote Similarity	0.6193	NPC270241
Remote Similarity	0.6193	NPC254700
Remote Similarity	0.619	NPC2501
Remote Similarity	0.619	NPC54803
Remote Similarity	0.619	NPC321592
Remote Similarity	0.6188	NPC471197
Remote Similarity	0.6183	NPC52748
Remote Similarity	0.6181	NPC46009
Remote Similarity	0.6176	NPC475962
Remote Similarity	0.6175	NPC225400
Remote Similarity	0.6175	NPC277350
Remote Similarity	0.6174	NPC322135
Remote Similarity	0.6174	NPC223409
Remote Similarity	0.6173	NPC85651
Remote Similarity	0.6171	NPC252878
Remote Similarity	0.6171	NPC478157
Remote Similarity	0.617	NPC138775
Remote Similarity	0.617	NPC145113
Remote Similarity	0.6169	NPC279871
Remote Similarity	0.6166	NPC161827
Remote Similarity	0.6165	NPC307396
Remote Similarity	0.6164	NPC323752
Remote Similarity	0.6164	NPC478158
Remote Similarity	0.6164	NPC284888
Remote Similarity	0.6162	NPC168113
Remote Similarity	0.6161	NPC471198
Remote Similarity	0.6158	NPC473491
Remote Similarity	0.6157	NPC261251
Remote Similarity	0.6154	NPC469902
Remote Similarity	0.6154	NPC141050
Remote Similarity	0.615	NPC323662
Remote Similarity	0.6147	NPC14288
Remote Similarity	0.6147	NPC470786
Remote Similarity	0.6147	NPC220060
Remote Similarity	0.6147	NPC472538
Remote Similarity	0.6146	NPC39431
Remote Similarity	0.6143	NPC204970
Remote Similarity	0.614	NPC472330
Remote Similarity	0.614	NPC472329
Remote Similarity	0.6139	NPC50016
Remote Similarity	0.6138	NPC471820
Remote Similarity	0.6138	NPC471821
Remote Similarity	0.6136	NPC46427
Remote Similarity	0.6135	NPC38823
Remote Similarity	0.6135	NPC207033
Remote Similarity	0.6134	NPC323336
Remote Similarity	0.6134	NPC326349
Remote Similarity	0.6129	NPC197682
Remote Similarity	0.6129	NPC77905
Remote Similarity	0.6129	NPC176226
Remote Similarity	0.6127	NPC472999
Remote Similarity	0.6119	NPC469444
Remote Similarity	0.6119	NPC137627
Remote Similarity	0.6114	NPC471132
Remote Similarity	0.6114	NPC214142
Remote Similarity	0.6108	NPC163392
Remote Similarity	0.6108	NPC473001
Remote Similarity	0.6108	NPC239762
Remote Similarity	0.6106	NPC94862
Remote Similarity	0.6106	NPC329731
Remote Similarity	0.6106	NPC232872
Remote Similarity	0.6105	NPC13470
Remote Similarity	0.6103	NPC244336
Remote Similarity	0.6094	NPC122590
Remote Similarity	0.6094	NPC202198
Remote Similarity	0.6094	NPC5194
Remote Similarity	0.6094	NPC261934
Remote Similarity	0.6091	NPC469743
Remote Similarity	0.6089	NPC26108
Remote Similarity	0.6089	NPC13367
Remote Similarity	0.6089	NPC476227
Remote Similarity	0.6087	NPC322621
Remote Similarity	0.6087	NPC127741

Drug Structure

NPD6058 OpenBabel08211708292D 39 41 0 0 1 0 0 0 0 0999 V2000 -2.5411 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8044 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3044 -2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8044 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5364 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4024 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8813 -0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6704 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6704 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5364 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4024 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2633 -0.0511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 -2.1389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8044 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8044 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5364 -0.6389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.2685 -1.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 -3.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -0.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8044 -4.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 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 -10.2685 -0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1345 -2.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6704 -5.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 16 27 1 6 0 0 0 17 21 1 1 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 18 35 1 0 0 0 0 19 22 1 1 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 28 2 3 0 0 0 20 31 1 0 0 0 0 21 27 2 3 0 0 0 21 32 1 0 0 0 0 22 29 1 0 0 0 0 22 33 2 0 0 0 0 23 34 1 6 0 0 0 23 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009085
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	508.21
ALogP	-0.014
MLogP	2.89
XLogP	2.319
HDA	10
HBD	3
Rotatable Bonds	17
TPSA	147.04
RO5 Violation	0