Phosphoric acid mono-[5-(2-chloro-6-oxo-1,6-dihydro-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester

ID: ALA611590

Chembl Id: CHEMBL611590

PubChem CID: 135976440

Max Phase: Preclinical

Molecular Formula: C10H12ClN4O8P

Molecular Weight: 382.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(Cl)nc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H12ClN4O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,13,14,18)(H2,19,20,21)/t3-,5-,6-,9?/m0/s1

Standard InChI Key:  PDEHTPJGNSQPMN-DSKATIKOSA-N

Alternative Forms

1. Parent:

   

   ALA611590

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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

Calculated Properties

Molecular Weight: 382.65

Molecular Weight (Monoisotopic): 382.0081

AlogP: -1.09

#Rotatable Bonds: 4

Polar Surface Area: 180.28

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.22

CX Basic pKa: ┄

CX LogP: -0.95

CX LogD: -4.31

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: 0.92

References

1. Wong CG, Meyer RB..  (1984)  Inhibitors of inosinic acid dehydrogenase. 2-Substituted inosinic acids.,  27  (4): [PMID:6142953] [10.1021/jm00370a003]

Source

Source(1):

• Scientific Literature