ID: ALA1098660

Max Phase: Preclinical

Molecular Formula: C15H21N5O4

Molecular Weight: 335.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1

Standard InChI:  InChI=1S/C15H21N5O4/c1-3-4-10-7-20(18-17-10)11-5-13(24-12(11)8-21)19-6-9(2)14(22)16-15(19)23/h6-7,11-13,21H,3-5,8H2,1-2H3,(H,16,22,23)/t11-,12+,13+/m0/s1

Standard InChI Key:  DPHWQVJOIHSOKN-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: 335.36

Molecular Weight (Monoisotopic): 335.1594

AlogP: -0.09

#Rotatable Bonds: 5

Polar Surface Area: 115.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa: 0.55

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.28

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