NPASS drugs

Drug Information

Drug ID:	NPD6395
Drug Name:	Velusetrag
Molecular Formula:	C25H36N4O5S
Canonical SMILES:	O[C@@H](CN(S(=O)(=O)C)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)N=C(c1cc2ccccc2n(c1=O)C(C)C)O
Standard InCHI:	InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1
Standard InCHIKey:	HXLOHDZQBKCUCR-WOZUAGRISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6395

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	121
0.1-0.2	1212
0.2-0.3	7591
0.3-0.4	14506
0.4-0.5	4673
0.5-0.6	2370
0.6-0.7	405
0.7-0.8	12
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	0.7423	NPC154602
Intermediate Similarity	0.7405	NPC186284
Intermediate Similarity	0.7405	NPC22082
Intermediate Similarity	0.7345	NPC470003
Intermediate Similarity	0.7296	NPC470301
Intermediate Similarity	0.7284	NPC324445
Intermediate Similarity	0.7169	NPC285381
Intermediate Similarity	0.7108	NPC243756
Intermediate Similarity	0.7076	NPC472117
Intermediate Similarity	0.7039	NPC283130
Intermediate Similarity	0.7039	NPC328683
Intermediate Similarity	0.7011	NPC129909
Remote Similarity	0.6928	NPC254798
Remote Similarity	0.6914	NPC130251
Remote Similarity	0.6901	NPC104345
Remote Similarity	0.6889	NPC24864
Remote Similarity	0.6879	NPC476231
Remote Similarity	0.6872	NPC28848
Remote Similarity	0.6872	NPC14325
Remote Similarity	0.6864	NPC122106
Remote Similarity	0.6859	NPC476950
Remote Similarity	0.6842	NPC469536
Remote Similarity	0.6839	NPC328270
Remote Similarity	0.6816	NPC475607
Remote Similarity	0.6796	NPC286994
Remote Similarity	0.6793	NPC311858
Remote Similarity	0.679	NPC122553
Remote Similarity	0.6788	NPC478040
Remote Similarity	0.6778	NPC474081
Remote Similarity	0.6763	NPC154478
Remote Similarity	0.676	NPC475594
Remote Similarity	0.6754	NPC192674
Remote Similarity	0.6747	NPC314186
Remote Similarity	0.6744	NPC84317
Remote Similarity	0.6743	NPC113056
Remote Similarity	0.6743	NPC138293
Remote Similarity	0.6725	NPC471132
Remote Similarity	0.672	NPC61435
Remote Similarity	0.6705	NPC471124
Remote Similarity	0.6686	NPC472120
Remote Similarity	0.6686	NPC472101
Remote Similarity	0.6684	NPC472540
Remote Similarity	0.6684	NPC472539
Remote Similarity	0.6684	NPC470787
Remote Similarity	0.6667	NPC470548
Remote Similarity	0.6667	NPC301760
Remote Similarity	0.6667	NPC117032
Remote Similarity	0.6667	NPC226662
Remote Similarity	0.6649	NPC472541
Remote Similarity	0.6649	NPC472542
Remote Similarity	0.6648	NPC475761
Remote Similarity	0.6648	NPC474041
Remote Similarity	0.6629	NPC472102
Remote Similarity	0.6629	NPC309531
Remote Similarity	0.6627	NPC212799
Remote Similarity	0.6627	NPC238499
Remote Similarity	0.661	NPC472106
Remote Similarity	0.661	NPC471130
Remote Similarity	0.6605	NPC184437
Remote Similarity	0.6591	NPC133470
Remote Similarity	0.6591	NPC289776
Remote Similarity	0.6591	NPC191863
Remote Similarity	0.6587	NPC469537
Remote Similarity	0.6587	NPC471680
Remote Similarity	0.6584	NPC207428
Remote Similarity	0.6582	NPC250476
Remote Similarity	0.6578	NPC473815
Remote Similarity	0.6571	NPC471122
Remote Similarity	0.6562	NPC187231
Remote Similarity	0.6554	NPC189116
Remote Similarity	0.6545	NPC469560
Remote Similarity	0.6534	NPC320064
Remote Similarity	0.6534	NPC68650
Remote Similarity	0.6533	NPC477548
Remote Similarity	0.6522	NPC231382
Remote Similarity	0.6509	NPC470824
Remote Similarity	0.6506	NPC207554
Remote Similarity	0.6503	NPC14849
Remote Similarity	0.65	NPC150863
Remote Similarity	0.6497	NPC329833
Remote Similarity	0.6497	NPC88970
Remote Similarity	0.6494	NPC220698
Remote Similarity	0.6481	NPC53044
Remote Similarity	0.6467	NPC471574
Remote Similarity	0.6467	NPC475094
Remote Similarity	0.6467	NPC131450
Remote Similarity	0.6467	NPC182057
Remote Similarity	0.6467	NPC147298
Remote Similarity	0.6464	NPC355
Remote Similarity	0.6463	NPC300299
Remote Similarity	0.6463	NPC471447
Remote Similarity	0.6457	NPC29285
Remote Similarity	0.6448	NPC129624
Remote Similarity	0.6447	NPC295548
Remote Similarity	0.6442	NPC287401
Remote Similarity	0.6441	NPC27904
Remote Similarity	0.6436	NPC291759
Remote Similarity	0.6433	NPC252878
Remote Similarity	0.6432	NPC471155
Remote Similarity	0.6432	NPC166169
Remote Similarity	0.6421	NPC471196
Remote Similarity	0.6421	NPC471195
Remote Similarity	0.642	NPC211525
Remote Similarity	0.642	NPC153694
Remote Similarity	0.6417	NPC302235
Remote Similarity	0.6413	NPC326575
Remote Similarity	0.641	NPC258531
Remote Similarity	0.641	NPC161956
Remote Similarity	0.641	NPC112373
Remote Similarity	0.6409	NPC65080
Remote Similarity	0.6407	NPC315051
Remote Similarity	0.6402	NPC162417
Remote Similarity	0.6402	NPC316104
Remote Similarity	0.64	NPC470507
Remote Similarity	0.64	NPC270241
Remote Similarity	0.6393	NPC248862
Remote Similarity	0.6393	NPC328611
Remote Similarity	0.6392	NPC46427
Remote Similarity	0.6392	NPC474082
Remote Similarity	0.6392	NPC175726
Remote Similarity	0.6391	NPC277157
Remote Similarity	0.6389	NPC214960
Remote Similarity	0.6389	NPC279527
Remote Similarity	0.6383	NPC133591
Remote Similarity	0.6382	NPC225400
Remote Similarity	0.6382	NPC476048
Remote Similarity	0.638	NPC476685
Remote Similarity	0.638	NPC476689
Remote Similarity	0.638	NPC476687
Remote Similarity	0.6374	NPC472100
Remote Similarity	0.6374	NPC478039
Remote Similarity	0.6369	NPC471164
Remote Similarity	0.6369	NPC202521
Remote Similarity	0.6364	NPC172937
Remote Similarity	0.6364	NPC94167
Remote Similarity	0.6364	NPC477159
Remote Similarity	0.6358	NPC473329
Remote Similarity	0.6358	NPC280807
Remote Similarity	0.6358	NPC472245
Remote Similarity	0.6354	NPC63047
Remote Similarity	0.6354	NPC475248
Remote Similarity	0.6353	NPC136002
Remote Similarity	0.635	NPC470786
Remote Similarity	0.635	NPC472538
Remote Similarity	0.6348	NPC143457
Remote Similarity	0.6348	NPC474058
Remote Similarity	0.6346	NPC177684
Remote Similarity	0.6346	NPC291962
Remote Similarity	0.6344	NPC475685
Remote Similarity	0.6343	NPC281094
Remote Similarity	0.6339	NPC298851
Remote Similarity	0.6339	NPC251212
Remote Similarity	0.6339	NPC276993
Remote Similarity	0.6339	NPC210415
Remote Similarity	0.6339	NPC21752
Remote Similarity	0.6339	NPC139085
Remote Similarity	0.6339	NPC293255
Remote Similarity	0.6339	NPC96901
Remote Similarity	0.6339	NPC214626
Remote Similarity	0.6339	NPC181138
Remote Similarity	0.6335	NPC478079
Remote Similarity	0.6335	NPC128582
Remote Similarity	0.6335	NPC319766
Remote Similarity	0.6333	NPC470069
Remote Similarity	0.6333	NPC52059
Remote Similarity	0.6328	NPC113946
Remote Similarity	0.6324	NPC316181
Remote Similarity	0.6324	NPC74562
Remote Similarity	0.6324	NPC151781
Remote Similarity	0.6323	NPC313449
Remote Similarity	0.6322	NPC314223
Remote Similarity	0.6319	NPC472118
Remote Similarity	0.6306	NPC476990
Remote Similarity	0.6306	NPC316582
Remote Similarity	0.6302	NPC243716
Remote Similarity	0.6302	NPC473763
Remote Similarity	0.6302	NPC117244
Remote Similarity	0.6301	NPC475168
Remote Similarity	0.6301	NPC291610
Remote Similarity	0.6301	NPC7817
Remote Similarity	0.6298	NPC472114
Remote Similarity	0.6298	NPC472115
Remote Similarity	0.6296	NPC307396
Remote Similarity	0.6294	NPC308197
Remote Similarity	0.6292	NPC63210
Remote Similarity	0.6292	NPC263709
Remote Similarity	0.6292	NPC36495
Remote Similarity	0.6292	NPC148468
Remote Similarity	0.6292	NPC243673
Remote Similarity	0.6292	NPC310403
Remote Similarity	0.6292	NPC97380
Remote Similarity	0.629	NPC218594
Remote Similarity	0.629	NPC99043
Remote Similarity	0.6289	NPC6975
Remote Similarity	0.6278	NPC478182
Remote Similarity	0.6275	NPC187036
Remote Similarity	0.6275	NPC296163
Remote Similarity	0.6266	NPC257490
Remote Similarity	0.6264	NPC37548
Remote Similarity	0.6264	NPC33507

Drug Structure

NPD6395 OpenBabel08211709092D 37 40 0 0 1 0 0 0 0 0999 V2000 -2.0759 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 2.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 -1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.2132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8212 0.0376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7722 -1.2715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0986 -1.1435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8418 1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 2.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 0.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 1.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -0.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -1.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -0.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -1.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 0.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 27 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 17 2 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 11 17 1 0 0 0 0 11 22 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 18 26 1 6 0 0 0 19 9 1 6 0 0 0 19 28 1 0 0 0 0 20 10 1 6 0 0 0 20 28 1 0 0 0 0 21 14 1 6 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 3 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 32 2 0 0 0 0 27 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 33 35 2 0 0 0 0 34 35 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	504.24
ALogP	-3.0135
MLogP	3.11
XLogP	3.187
HDA	9
HBD	2
Rotatable Bonds	14
TPSA	122.13
RO5 Violation	0