NPASS drugs

Drug Information

Drug ID:	NPD502
Drug Name:	Sorivudine
Molecular Formula:	C11H13BrN2O6
Canonical SMILES:	Br/C=C/c1cn(c(=O)nc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
Standard InCHI:	"InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1"
Standard InCHIKey:	GCQYYIHYQMVWLT-HQNLTJAPSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD502

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	126754
0.1-0.2	83719
0.2-0.3	1108
0.3-0.4	141
0.4-0.5	13
0.5-0.6	3
0.6-0.7	2
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	0.6981	NPC163352
Remote Similarity	0.6981	NPC210456
Remote Similarity	0.5536	NPC43246
Remote Similarity	0.5536	NPC229347
Remote Similarity	0.5536	NPC89051

Drug Structure

NPD502 OpenBabel08201723202D 24 25 0 0 1 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 2.3554 2.6160 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 1.9487 1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 1 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 0.8660 0.5000 0.0000 C 0 0 2 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 -1.7321 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 3.3500 2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -0.8849 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -1.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 6 4 1 6 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 1 0 0 0 8 10 1 0 0 0 0 8 17 1 6 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 6 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001431
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282192
ChEBI
CAS Number

Drug Properties

Molecular Weight	348
ALogP	-1.7891
MLogP	1.68
XLogP	-0.464
HDA	8
HBD	4
Rotatable Bonds	8
TPSA	122.82
RO5 Violation	0