ID: ALA1096815

Max Phase: Preclinical

Molecular Formula: C15H20ClN5O4

Molecular Weight: 369.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(CCCCl)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H20ClN5O4/c1-9-6-20(15(24)17-14(9)23)13-5-11(12(8-22)25-13)21-7-10(18-19-21)3-2-4-16/h6-7,11-13,22H,2-5,8H2,1H3,(H,17,23,24)/t11-,12+,13+/m0/s1

Standard InChI Key:  JCFGHRVDIQVAIN-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: 369.81

Molecular Weight (Monoisotopic): 369.1204

AlogP: 0.13

#Rotatable Bonds: 6

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: 0.61

CX LogD: 0.61

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -0.27

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