ID: ALA2147400

Max Phase: Preclinical

Molecular Formula: C21H30ClN4O7P

Molecular Weight: 516.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(Cl)ncnc21)OCOC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C21H30ClN4O7P/c1-20(2,3)18(27)30-13-32-34(29,33-14-31-19(28)21(4,5)6)10-8-7-9-26-12-25-15-16(22)23-11-24-17(15)26/h7-8,11-12H,9-10,13-14H2,1-6H3/b8-7+

Standard InChI Key:  UURGYUOSSJTHQU-BQYQJAHWSA-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: 516.92

Molecular Weight (Monoisotopic): 516.1541

AlogP: 4.36

#Rotatable Bonds: 10

Polar Surface Area: 131.73

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.62

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: -0.33

References

1. Pradère U, Roy V, Montagu A, Sari O, Hamada M, Balzarini J, Snoeck R, Andrei G, Agrofoglio LA..  (2012)  Synthesis and antiviral evaluation of bis(POM) prodrugs of (E)-[4'-phosphono-but-2'-en-1'-yl]purine nucleosides.,  57  [PMID:23047229] [10.1016/j.ejmech.2012.08.042]

Source

Source(1):

• Scientific Literature