NPASS drugs

Drug Information

Drug ID:	NPD3609
Drug Name:	Pergolide Mesylate
Molecular Formula:	C19H26N2S.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
Standard InCHI:	"InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1"
Standard InCHIKey:	UWCVGPLTGZWHGS-ZORIOUSZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3609

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	133440
0.1-0.2	75246
0.2-0.3	2890
0.3-0.4	139
0.4-0.5	18
0.5-0.6	7
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5833	NPC56765
Remote Similarity	0.5833	NPC175190
Remote Similarity	0.5833	NPC506981
Remote Similarity	0.5833	NPC602380
Remote Similarity	0.5526	NPC586903
Remote Similarity	0.5526	NPC603365
Remote Similarity	0.5233	NPC582286

Drug Structure

NPD3609 OpenBabel08211703112D 29 31 0 0 1 0 0 0 0 0999 V2000 4.5671 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -4.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -6.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -5.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 -5.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -4.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 -2.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 -2.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -4.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -4.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0992 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -4.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -4.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8854 -4.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 -3.3149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0991 -4.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 -4.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -2.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -4.2234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9494 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0036 -1.4186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9494 -2.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8951 -1.4186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9494 -1.4186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5850 -4.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 2 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 12 1 1 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 8 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 9 1 6 0 0 0 18 21 1 0 0 0 0 20 28 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.18
ALogP	-0.454
MLogP	3.22
XLogP	4.295
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	44.33
RO5 Violation	0