NPASS drugs

Drug Information

Drug ID:	NPD6981
Drug Name:	Vidupiprant
Molecular Formula:	C28H27Cl2FN2O6S
Canonical SMILES:	OC(=O)Cc1cc(Cl)c(cc1F)Oc1ccc(cc1NS(=O)(=O)c1ccc(cc1Cl)C1CC1)C(=NC(C)(C)C)O
Standard InCHI:	InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
Standard InCHIKey:	PFWVGKROPKKEDW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6981

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	301
0.1-0.2	1756
0.2-0.3	7975
0.3-0.4	5215
0.4-0.5	13353
0.5-0.6	2247
0.6-0.7	43
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	0.6698	NPC315631
Remote Similarity	0.6697	NPC108847
Remote Similarity	0.6606	NPC232872
Remote Similarity	0.6603	NPC314861
Remote Similarity	0.6571	NPC208280
Remote Similarity	0.6468	NPC469829
Remote Similarity	0.6462	NPC269383
Remote Similarity	0.6462	NPC151030
Remote Similarity	0.6406	NPC263507
Remote Similarity	0.6406	NPC134413
Remote Similarity	0.6406	NPC45112
Remote Similarity	0.6406	NPC271958
Remote Similarity	0.6402	NPC49315
Remote Similarity	0.6374	NPC329480
Remote Similarity	0.6364	NPC313886
Remote Similarity	0.6347	NPC86678
Remote Similarity	0.6333	NPC231862
Remote Similarity	0.6321	NPC204179
Remote Similarity	0.6278	NPC295287
Remote Similarity	0.6273	NPC469831
Remote Similarity	0.6269	NPC314113
Remote Similarity	0.6241	NPC323858
Remote Similarity	0.6228	NPC314948
Remote Similarity	0.6226	NPC57105
Remote Similarity	0.6215	NPC238430
Remote Similarity	0.6179	NPC306366
Remote Similarity	0.6168	NPC313375
Remote Similarity	0.6168	NPC314725
Remote Similarity	0.6163	NPC319774
Remote Similarity	0.6161	NPC469830
Remote Similarity	0.6157	NPC478049
Remote Similarity	0.6157	NPC274268
Remote Similarity	0.6148	NPC314743
Remote Similarity	0.6147	NPC227778
Remote Similarity	0.6119	NPC8467
Remote Similarity	0.6113	NPC313627
Remote Similarity	0.6111	NPC473422
Remote Similarity	0.6091	NPC9475
Remote Similarity	0.6079	NPC475411
Remote Similarity	0.6052	NPC214368
Remote Similarity	0.6045	NPC473432
Remote Similarity	0.6029	NPC86087
Remote Similarity	0.6019	NPC182475
Remote Similarity	0.5991	NPC127362
Remote Similarity	0.5962	NPC56635
Remote Similarity	0.5957	NPC311357
Remote Similarity	0.5929	NPC132751
Remote Similarity	0.5928	NPC95412
Remote Similarity	0.5891	NPC172355
Remote Similarity	0.5888	NPC10730
Remote Similarity	0.5888	NPC10875
Remote Similarity	0.5882	NPC3921
Remote Similarity	0.5882	NPC213529
Remote Similarity	0.5873	NPC227033
Remote Similarity	0.5871	NPC313466
Remote Similarity	0.5871	NPC30390
Remote Similarity	0.5867	NPC260118
Remote Similarity	0.5859	NPC477391
Remote Similarity	0.5859	NPC474498
Remote Similarity	0.5848	NPC316161
Remote Similarity	0.5844	NPC294244
Remote Similarity	0.5841	NPC215747
Remote Similarity	0.5841	NPC192939
Remote Similarity	0.5837	NPC83241
Remote Similarity	0.5833	NPC288854
Remote Similarity	0.5826	NPC326333
Remote Similarity	0.5825	NPC314252
Remote Similarity	0.5822	NPC265383
Remote Similarity	0.5813	NPC76453
Remote Similarity	0.581	NPC17760
Remote Similarity	0.5801	NPC70340
Remote Similarity	0.5798	NPC473460
Remote Similarity	0.5796	NPC472163
Remote Similarity	0.5793	NPC9482
Remote Similarity	0.5792	NPC48909
Remote Similarity	0.5792	NPC288430
Remote Similarity	0.5789	NPC28425
Remote Similarity	0.5779	NPC326027
Remote Similarity	0.5771	NPC316461
Remote Similarity	0.5769	NPC470023
Remote Similarity	0.5764	NPC470392
Remote Similarity	0.5761	NPC277306
Remote Similarity	0.5761	NPC469442
Remote Similarity	0.5761	NPC471532
Remote Similarity	0.5758	NPC296742
Remote Similarity	0.5751	NPC328763
Remote Similarity	0.5746	NPC119579
Remote Similarity	0.5745	NPC470021
Remote Similarity	0.574	NPC225381
Remote Similarity	0.5735	NPC313414
Remote Similarity	0.5733	NPC474902
Remote Similarity	0.5731	NPC274640
Remote Similarity	0.5726	NPC194699
Remote Similarity	0.5726	NPC219350
Remote Similarity	0.5721	NPC315542
Remote Similarity	0.5714	NPC224293
Remote Similarity	0.5714	NPC25539
Remote Similarity	0.5708	NPC191863
Remote Similarity	0.5708	NPC133470
Remote Similarity	0.5708	NPC132771
Remote Similarity	0.5708	NPC472623
Remote Similarity	0.5708	NPC289776
Remote Similarity	0.5708	NPC474815
Remote Similarity	0.5702	NPC311936
Remote Similarity	0.5694	NPC116701
Remote Similarity	0.569	NPC283207
Remote Similarity	0.569	NPC112676
Remote Similarity	0.569	NPC474059
Remote Similarity	0.5677	NPC477392
Remote Similarity	0.5677	NPC315934
Remote Similarity	0.5671	NPC69213
Remote Similarity	0.5671	NPC180253
Remote Similarity	0.5671	NPC219170
Remote Similarity	0.567	NPC68850
Remote Similarity	0.5668	NPC471531
Remote Similarity	0.5668	NPC212699
Remote Similarity	0.5668	NPC207675
Remote Similarity	0.5667	NPC159101
Remote Similarity	0.5664	NPC474919
Remote Similarity	0.5662	NPC235628
Remote Similarity	0.566	NPC476212
Remote Similarity	0.566	NPC476205
Remote Similarity	0.566	NPC476257
Remote Similarity	0.566	NPC476129
Remote Similarity	0.566	NPC476206
Remote Similarity	0.566	NPC476256
Remote Similarity	0.566	NPC476207
Remote Similarity	0.566	NPC259791
Remote Similarity	0.5659	NPC169766
Remote Similarity	0.5654	NPC323662
Remote Similarity	0.5654	NPC49583
Remote Similarity	0.5652	NPC276060
Remote Similarity	0.5649	NPC470586
Remote Similarity	0.5636	NPC476218
Remote Similarity	0.5636	NPC108804
Remote Similarity	0.5634	NPC245974
Remote Similarity	0.5633	NPC272375
Remote Similarity	0.5633	NPC471785
Remote Similarity	0.5632	NPC475844
Remote Similarity	0.5628	NPC189661
Remote Similarity	0.5625	NPC474077
Remote Similarity	0.5619	NPC168153
Remote Similarity	0.5617	NPC203972
Remote Similarity	0.5616	NPC103250
Remote Similarity	0.5616	NPC325651
Remote Similarity	0.5613	NPC247298
Remote Similarity	0.561	NPC244866
Remote Similarity	0.56	NPC73280

Drug Structure

NPD6981 OpenBabel08211711352D 43 46 0 0 0 0 0 0 0 0999 V2000 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 21 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 19 24 2 0 0 0 0 19 29 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 39 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 32 2 3 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 40 2 0 0 0 0 38 40 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002051
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	42641863
ChEBI
CAS Number

Drug Properties

Molecular Weight	608.10
ALogP	1.8298
MLogP	3.22
XLogP	6.434
HDA	7
HBD	3
Rotatable Bonds	18
TPSA	133.67
RO5 Violation	1