NPASS drugs

Drug Information

Drug ID:	NPD1963
Drug Name:
Molecular Formula:	C16H15N7O5S4
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1cnns1)[O-]
Standard InCHI:	"InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/b21-9-/t10-,14-/m1/s1"
Standard InCHIKey:	CXHKZHZLDMQGFF-ZSDSSEDPSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1963

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	91363
0.1-0.2	120217
0.2-0.3	138
0.3-0.4	15
0.4-0.5	4
0.5-0.6	2
0.6-0.7	0
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	NPC483027
Remote Similarity	0.5667	NPC478434
Remote Similarity	0.5094	NPC486882

Drug Structure

NPD1963 OpenBabel08211701392D 35 38 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 -3.6551 -1.5878 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 -2.7321 -1.0000 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 -4.4641 -1.0000 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 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 -3.9641 -2.5388 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 -4.9641 -2.5388 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 5 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 1.4836 1.1907 0.0000 O 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 -1.8660 -1.5000 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 -5.2731 -1.5878 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 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 8 2 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 30 1 0 0 0 0 5 7 2 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 21 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 1 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 20 2 3 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 13 25 2 0 0 0 0 14 23 1 0 0 0 0 14 30 1 1 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 19 34 1 0 0 0 0 21 28 1 0 0 0 0 22 32 1 0 0 0 0 27 35 1 0 0 0 0 M CHG 1 24 -1 M END $$$$

External Identifiers

TTD	DNAP001512
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23663965
ChEBI
CAS Number

Drug Properties

Molecular Weight	511.99
ALogP	-0.0635
MLogP	1.46
XLogP	1.373
HDA	10
HBD	3
Rotatable Bonds	11
TPSA	280.42
RO5 Violation	0