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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD170

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	104153
0.1-0.2	106873
0.2-0.3	624
0.3-0.4	62
0.4-0.5	19
0.5-0.6	2
0.6-0.7	1
0.7-0.8	1
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
Intermediate Similarity	0.7451	NPC71339
Remote Similarity	0.6071	NPC478862
Remote Similarity	0.5818	NPC106780
Remote Similarity	0.5156	NPC327344

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
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