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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD502

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	67
0.1-0.2	963
0.2-0.3	20180
0.3-0.4	8569
0.4-0.5	1021
0.5-0.6	45
0.6-0.7	21
0.7-0.8	16
0.8-0.85	6
0.85-0.9	2
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
High Similarity	0.8778	NPC210456
High Similarity	0.8778	NPC163352
Intermediate Similarity	0.8462	NPC43246
Intermediate Similarity	0.8462	NPC89051
Intermediate Similarity	0.8444	NPC71339
Intermediate Similarity	0.8444	NPC112842
Intermediate Similarity	0.8132	NPC106780
Intermediate Similarity	0.8	NPC171116
Intermediate Similarity	0.7959	NPC317639
Intermediate Similarity	0.7857	NPC36985
Intermediate Similarity	0.7857	NPC17892
Intermediate Similarity	0.7835	NPC327344
Intermediate Similarity	0.7812	NPC315063
Intermediate Similarity	0.7778	NPC73765
Intermediate Similarity	0.7778	NPC283698
Intermediate Similarity	0.7677	NPC318166
Intermediate Similarity	0.7677	NPC324516
Intermediate Similarity	0.7551	NPC324390
Intermediate Similarity	0.7475	NPC320249
Intermediate Similarity	0.7475	NPC322594
Intermediate Similarity	0.7473	NPC329077
Intermediate Similarity	0.7172	NPC328806
Intermediate Similarity	0.7064	NPC329277
Intermediate Similarity	0.7021	NPC325902
Remote Similarity	0.6937	NPC149843
Remote Similarity	0.6937	NPC155087
Remote Similarity	0.69	NPC190334
Remote Similarity	0.69	NPC62927
Remote Similarity	0.6842	NPC478024
Remote Similarity	0.66	NPC229249
Remote Similarity	0.6585	NPC315058
Remote Similarity	0.6535	NPC325723
Remote Similarity	0.6449	NPC6166
Remote Similarity	0.6449	NPC226769
Remote Similarity	0.6449	NPC280946
Remote Similarity	0.6429	NPC313962
Remote Similarity	0.64	NPC319753
Remote Similarity	0.6389	NPC90240
Remote Similarity	0.6389	NPC120887
Remote Similarity	0.633	NPC328779
Remote Similarity	0.625	NPC315806
Remote Similarity	0.6216	NPC328914
Remote Similarity	0.616	NPC325750
Remote Similarity	0.6111	NPC284651
Remote Similarity	0.6055	NPC329384
Remote Similarity	0.5941	NPC316123
Remote Similarity	0.5833	NPC109188
Remote Similarity	0.5736	NPC36254
Remote Similarity	0.5702	NPC251122

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	348.00
ALogP	-1.7891
MLogP	1.68
XLogP	-0.464
HDA	8
HBD	4
Rotatable Bonds	8
TPSA	122.82
RO5 Violation	0