ID: ALA606265

Max Phase: Preclinical

Molecular Formula: C10H12BrN4O8P

Molecular Weight: 427.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)OC[C@H]1OC(n2c(Br)nc3c(O)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C10H12BrN4O8P/c11-10-14-4-7(12-2-13-8(4)18)15(10)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,12,13,18)(H2,19,20,21)/t3-,5-,6-,9?/m1/s1

Standard InChI Key:  DAKIWOGVDCFLAA-LZGMGDPASA-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: 427.10

Molecular Weight (Monoisotopic): 425.9576

AlogP: -0.98

#Rotatable Bonds: 4

Polar Surface Area: 180.28

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.22

CX Basic pKa:

CX LogP: -0.78

CX LogD: -4.16

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: 0.90

References

1. Skibo EB, Meyer RB..  (1981)  Inhibition of inosinic acid dehydrogenase by 8-substituted purine nucleotides.,  24  (10): [PMID:6120232] [10.1021/jm00142a007]

Source

Source(1):

• Scientific Literature