NPASS drugs

Drug Information

Drug ID:	NPD3291
Drug Name:
Molecular Formula:	C19H17N5O7S3
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1)O
Standard InCHI:	"InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1"
Standard InCHIKey:	ZBHXIWJRIFEVQY-IHMPYVIRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3291

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	114289
0.1-0.2	97043
0.2-0.3	373
0.3-0.4	24
0.4-0.5	4
0.5-0.6	4
0.6-0.7	2
0.7-0.8	1
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
Intermediate Similarity	0.7531	NPC478434
Remote Similarity	0.6263	NPC486882
Remote Similarity	0.625	NPC487961
Remote Similarity	0.587	NPC487962
Remote Similarity	0.5714	NPC483027
Remote Similarity	0.5446	NPC485036
Remote Similarity	0.5222	NPC487959

Drug Structure

NPD3291 OpenBabel08211703112D 38 41 0 0 1 0 0 0 0 0999 V2000 0.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 1.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 0.2247 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 2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 1.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 -0.3082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 2.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 10 2 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 23 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 1 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 22 2 3 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 15 26 2 0 0 0 0 16 24 1 0 0 0 0 16 32 1 1 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 30 1 0 0 0 0 25 37 1 0 0 0 0 28 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001590
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6328657
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.03
ALogP	-0.2539
MLogP	1.9
XLogP	1.708
HDA	9
HBD	4
Rotatable Bonds	12
TPSA	253.78
RO5 Violation	0