NPASS drugs

Drug Information

Drug ID:	NPD501
Drug Name:	Brivudine
Molecular Formula:	C11H13BrN2O5
Canonical SMILES:	Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)nc1O
Standard InCHI:	InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
Standard InCHIKey:	ODZBBRURCPAEIQ-PIXDULNESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD501

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	62
0.1-0.2	842
0.2-0.3	20252
0.3-0.4	8782
0.4-0.5	866
0.5-0.6	45
0.6-0.7	19
0.7-0.8	13
0.8-0.85	7
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	0.8736	NPC112842
High Similarity	0.8736	NPC71339
Intermediate Similarity	0.8444	NPC163352
Intermediate Similarity	0.8444	NPC210456
Intermediate Similarity	0.8409	NPC106780
Intermediate Similarity	0.8261	NPC171116
Intermediate Similarity	0.8132	NPC89051
Intermediate Similarity	0.8132	NPC43246
Intermediate Similarity	0.8085	NPC327344
Intermediate Similarity	0.7917	NPC324516
Intermediate Similarity	0.7917	NPC318166
Intermediate Similarity	0.7789	NPC324390
Intermediate Similarity	0.7708	NPC322594
Intermediate Similarity	0.7708	NPC320249
Intermediate Similarity	0.7653	NPC317639
Intermediate Similarity	0.7551	NPC36985
Intermediate Similarity	0.7551	NPC17892
Intermediate Similarity	0.75	NPC315063
Intermediate Similarity	0.7475	NPC73765
Intermediate Similarity	0.7475	NPC283698
Intermediate Similarity	0.7253	NPC325902
Intermediate Similarity	0.7143	NPC329077
Remote Similarity	0.6869	NPC328806
Remote Similarity	0.6804	NPC229249
Remote Similarity	0.6789	NPC329277
Remote Similarity	0.6735	NPC325723
Remote Similarity	0.6667	NPC149843
Remote Similarity	0.6667	NPC155087
Remote Similarity	0.66	NPC190334
Remote Similarity	0.66	NPC62927
Remote Similarity	0.6598	NPC319753
Remote Similarity	0.6579	NPC478024
Remote Similarity	0.6341	NPC315058
Remote Similarity	0.6226	NPC329384
Remote Similarity	0.619	NPC313962
Remote Similarity	0.6168	NPC226769
Remote Similarity	0.6168	NPC6166
Remote Similarity	0.6168	NPC280946
Remote Similarity	0.6111	NPC120887
Remote Similarity	0.6111	NPC90240
Remote Similarity	0.6055	NPC328779
Remote Similarity	0.596	NPC316123
Remote Similarity	0.5946	NPC328914
Remote Similarity	0.5938	NPC315806
Remote Similarity	0.592	NPC325750
Remote Similarity	0.5873	NPC284651

Drug Structure

NPD501 OpenBabel08201723202D 22 23 0 0 1 0 0 0 0 0999 V2000 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 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 2.3554 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 1 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 0.8660 -0.5000 0.0000 C 0 0 2 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -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 3.7567 -3.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 6 0 0 0 8 5 1 1 0 0 0 8 19 1 0 0 0 0 9 3 1 1 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002755
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	446727
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.00
ALogP	-1.5664
MLogP	1.79
XLogP	0.137
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	102.59
RO5 Violation	0