ID: ALA1098194

Max Phase: Preclinical

Molecular Formula: C14H19N5O5

Molecular Weight: 337.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1

Standard InChI:  InChI=1S/C14H19N5O5/c1-8-4-18(14(22)15-13(8)21)12-3-10(11(6-20)24-12)19-5-9(7-23-2)16-17-19/h4-5,10-12,20H,3,6-7H2,1-2H3,(H,15,21,22)/t10-,11+,12+/m0/s1

Standard InChI Key:  JHWCJXVWFRNOKW-QJPTWQEYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 337.34

Molecular Weight (Monoisotopic): 337.1386

AlogP: -0.90

#Rotatable Bonds: 5

Polar Surface Area: 124.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: -0.62

CX LogD: -0.62

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.30

References

1. Lin J, Roy V, Wang L, You L, Agrofoglio LA, Deville-Bonne D, McBrayer TR, Coats SJ, Schinazi RF, Eriksson S..  (2010)  3'-(1,2,3-Triazol-1-yl)-3'-deoxythymidine analogs as substrates for human and Ureaplasma parvum thymidine kinase for structure-activity investigations.,  18  (9): [PMID:20378362] [10.1016/j.bmc.2010.03.023]

Source

Source(1):

• Scientific Literature