NPASS drugs

Drug Information

Drug ID:	NPD170
Drug Name:	Trifluridine
Molecular Formula:	C10H11F3N2O5
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(nc1=O)O)C(F)(F)F
Standard InCHI:	InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
Standard InCHIKey:	VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD170

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	53
0.1-0.2	4790
0.2-0.3	21103
0.3-0.4	4320
0.4-0.5	554
0.5-0.6	27
0.6-0.7	18
0.7-0.8	13
0.8-0.85	5
0.85-0.9	5
0.9-0.95	2
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	0.9259	NPC112842
High Similarity	0.9259	NPC71339
High Similarity	0.8929	NPC210456
High Similarity	0.8929	NPC163352
High Similarity	0.8721	NPC171116
High Similarity	0.8675	NPC106780
High Similarity	0.8523	NPC327344
Intermediate Similarity	0.8372	NPC43246
Intermediate Similarity	0.8372	NPC89051
Intermediate Similarity	0.8333	NPC318166
Intermediate Similarity	0.8333	NPC324516
Intermediate Similarity	0.8	NPC324390
Intermediate Similarity	0.7912	NPC320249
Intermediate Similarity	0.7912	NPC322594
Intermediate Similarity	0.7857	NPC325902
Intermediate Similarity	0.7742	NPC36985
Intermediate Similarity	0.7742	NPC17892
Intermediate Similarity	0.7738	NPC329077
Intermediate Similarity	0.7692	NPC315063
Intermediate Similarity	0.766	NPC283698
Intermediate Similarity	0.766	NPC317639
Intermediate Similarity	0.766	NPC73765
Intermediate Similarity	0.7253	NPC325723
Intermediate Similarity	0.7204	NPC328806
Intermediate Similarity	0.7111	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	0.6404	NPC315806
Remote Similarity	0.6396	NPC478024
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	0.6154	NPC328779
Remote Similarity	0.6038	NPC328914
Remote Similarity	0.6033	NPC315058
Remote Similarity	0.595	NPC284651
Remote Similarity	0.5941	NPC109188
Remote Similarity	0.5887	NPC313962
Remote Similarity	0.5729	NPC316123

Drug Structure

NPD170 OpenBabel08201723122D 23 24 0 0 1 0 0 0 0 0999 V2000 0.9706 1.4945 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 3.4432 0.7319 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 1 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 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 F 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 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 5.0255 1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.7205 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 5 1 0 0 0 0 2 4 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 6 0 0 0 6 3 1 1 0 0 0 6 20 1 0 0 0 0 7 1 1 1 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002103; DAP000760
DrugBank	DB00432
ChEMBL	CHEMBL1129
IUPHAR/BPS	8697
PharmaGKB	PA451775
KEGG Drug	D00391
PubChem CID	6256; 9829639
ChEBI	75179
CAS Number	70-00-8

Drug Properties

Molecular Weight	296.06
ALogP	-1.3146
MLogP	1.46
XLogP	-0.301
HDA	7
HBD	3
Rotatable Bonds	9
TPSA	102.59
RO5 Violation	0