NPASS drugs

Drug Information

Drug ID:	NPD240
Drug Name:	Clevudine
Molecular Formula:	C10H13FN2O5
Canonical SMILES:	OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)F)n1cc(C)c(nc1=O)O
Standard InCHI:	InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1
Standard InCHIKey:	GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD240

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	42
0.1-0.2	2359
0.2-0.3	21236
0.3-0.4	6418
0.4-0.5	735
0.5-0.6	55
0.6-0.7	20
0.7-0.8	12
0.8-0.85	4
0.85-0.9	4
0.9-0.95	3
0.95-1	2

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	0.9747	NPC112842
High Similarity	0.9747	NPC71339
High Similarity	0.939	NPC210456
High Similarity	0.939	NPC163352
High Similarity	0.9167	NPC171116
High Similarity	0.8953	NPC327344
High Similarity	0.875	NPC324516
High Similarity	0.875	NPC318166
High Similarity	0.8675	NPC106780
Intermediate Similarity	0.8372	NPC43246
Intermediate Similarity	0.8372	NPC89051
Intermediate Similarity	0.8072	NPC325902
Intermediate Similarity	0.8	NPC324390
Intermediate Similarity	0.7912	NPC322594
Intermediate Similarity	0.7912	NPC320249
Intermediate Similarity	0.7742	NPC36985
Intermediate Similarity	0.7742	NPC17892
Intermediate Similarity	0.7738	NPC329077
Intermediate Similarity	0.7692	NPC315063
Intermediate Similarity	0.766	NPC317639
Intermediate Similarity	0.766	NPC283698
Intermediate Similarity	0.766	NPC73765
Intermediate Similarity	0.7582	NPC328806
Intermediate Similarity	0.7444	NPC325723
Intermediate Similarity	0.7303	NPC319753
Remote Similarity	0.6957	NPC229249
Remote Similarity	0.6923	NPC329277
Remote Similarity	0.6792	NPC149843
Remote Similarity	0.6792	NPC155087
Remote Similarity	0.6737	NPC190334
Remote Similarity	0.6737	NPC62927
Remote Similarity	0.6697	NPC478024
Remote Similarity	0.6404	NPC315806
Remote Similarity	0.6337	NPC329384
Remote Similarity	0.6275	NPC226769
Remote Similarity	0.6275	NPC280946
Remote Similarity	0.6275	NPC6166
Remote Similarity	0.6271	NPC325750
Remote Similarity	0.6214	NPC90240
Remote Similarity	0.6214	NPC120887
Remote Similarity	0.619	NPC328914
Remote Similarity	0.6167	NPC315058
Remote Similarity	0.6154	NPC328779
Remote Similarity	0.61	NPC109188
Remote Similarity	0.6016	NPC313962
Remote Similarity	0.595	NPC284651
Remote Similarity	0.5895	NPC316123
Remote Similarity	0.5699	NPC126186

Drug Structure

NPD240 OpenBabel08201723122D 21 22 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.7319 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 0.9706 -1.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 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 1 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 0.2274 -2.1637 0.0000 F 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 4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.6160 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 1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -3.4250 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 4 1 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 1 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 1 0 0 0 7 15 1 6 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 1 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001173
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73115
ChEBI
CAS Number

Drug Properties

Molecular Weight	260.08
ALogP	-1.0534
MLogP	1.68
XLogP	-0.856
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	102.59
RO5 Violation	0