NPASS drugs

Drug Information

Drug ID:	NPD3798
Drug Name:	Exisulind
Molecular Formula:	C20H17FO4S
Canonical SMILES:	OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)S(=O)(=O)C)/c2c1cc(F)cc2
Standard InCHI:	InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
Standard InCHIKey:	MVGSNCBCUWPVDA-MFOYZWKCSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3798

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	149
0.1-0.2	1007
0.2-0.3	2309
0.3-0.4	8863
0.4-0.5	15009
0.5-0.6	3364
0.6-0.7	185
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7203	NPC264728
Intermediate Similarity	0.7069	NPC172925
Intermediate Similarity	0.7034	NPC120393
Intermediate Similarity	0.7009	NPC469893
Remote Similarity	0.6957	NPC86987
Remote Similarity	0.6949	NPC469891
Remote Similarity	0.6949	NPC469892
Remote Similarity	0.6949	NPC469890
Remote Similarity	0.6917	NPC133809
Remote Similarity	0.6917	NPC225079

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Drug Structure

NPD3798 OpenBabel08211704332D 27 29 0 0 0 0 0 0 0 0999 V2000 6.1637 0.2274 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 2.5000 -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 2.9343 3.0667 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 2.0886 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 4.6285 3.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 1.7796 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 5.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 4.7140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 3.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 3.9377 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 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 4.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 13 2 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 21 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001574
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.08
ALogP	0.9426
MLogP	3
XLogP	5.066
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	79.82
RO5 Violation	1