ID: ALA1098498

Max Phase: Preclinical

Molecular Formula: C15H19N5O6

Molecular Weight: 365.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1

Standard InChI:  InChI=1S/C15H19N5O6/c1-8-4-19(15(24)16-14(8)23)13-3-11(12(6-21)26-13)20-5-10(17-18-20)7-25-9(2)22/h4-5,11-13,21H,3,6-7H2,1-2H3,(H,16,23,24)/t11-,12+,13+/m0/s1

Standard InChI Key:  FIIPNOFRXSPZHQ-YNEHKIRRSA-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: 365.35

Molecular Weight (Monoisotopic): 365.1335

AlogP: -0.98

#Rotatable Bonds: 5

Polar Surface Area: 141.33

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: -0.82

CX LogD: -0.83

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -0.08

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