NPASS drugs

Drug Information

Drug ID:	NPD2663
Drug Name:	Fursultiamine
Molecular Formula:	C17H26N4O3S2
Canonical SMILES:	OCC/C(=C(N(Cc1cnc([nH]c1=N)C)C=O)/C)/SSCC1CCCO1
Standard InCHI:	InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+
Standard InCHIKey:	JTLXCMOFVBXEKD-FOWTUZBSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2663

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	43
0.1-0.2	2118
0.2-0.3	20644
0.3-0.4	7322
0.4-0.5	710
0.5-0.6	52
0.6-0.7	1
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	0.6019	NPC328806
Remote Similarity	0.5784	NPC469972
Remote Similarity	0.5766	NPC150950
Remote Similarity	0.5766	NPC125076
Remote Similarity	0.5766	NPC189436
Remote Similarity	0.5736	NPC245534
Remote Similarity	0.5648	NPC229249

Drug Structure

NPD2663 OpenBabel08211702172D 29 30 0 0 1 0 0 0 0 0999 V2000 -5.1962 0.0000 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 -8.5109 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 22 1 0 0 0 0 7 24 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 21 1 0 0 0 0 11 23 2 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08966
ChEMBL	CHEMBL1740659
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135636
CAS Number	804-30-8

Drug Properties

Molecular Weight	398.14
ALogP	-2.2271
MLogP	2.34
XLogP	0.605
HDA	7
HBD	3
Rotatable Bonds	13
TPSA	148.61
RO5 Violation	0