ID: ALA1098217

Max Phase: Preclinical

Molecular Formula: C17H25N5O4

Molecular Weight: 363.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1

Standard InChI:  InChI=1S/C17H25N5O4/c1-3-4-5-6-12-9-22(20-19-12)13-7-15(26-14(13)10-23)21-8-11(2)16(24)18-17(21)25/h8-9,13-15,23H,3-7,10H2,1-2H3,(H,18,24,25)/t13-,14+,15+/m0/s1

Standard InChI Key:  WKGSEEFZAFEDTO-RRFJBIMHSA-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: 363.42

Molecular Weight (Monoisotopic): 363.1907

AlogP: 0.69

#Rotatable Bonds: 7

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: 1.59

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.11

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