ID: ALA606267

Max Phase: Preclinical

Molecular Formula: C10H14N5O7PS

Molecular Weight: 379.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1nc(S)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H14N5O7PS/c11-7-4-8(13-2-12-7)15(10(24)14-4)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,14,24)(H2,11,12,13)(H2,18,19,20)/t3-,5-,6-,9?/m1/s1

Standard InChI Key:  HUXVWFKUYYDDSZ-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: 379.29

Molecular Weight (Monoisotopic): 379.0352

AlogP: -1.57

#Rotatable Bonds: 4

Polar Surface Area: 186.07

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.22

CX Basic pKa: 4.60

CX LogP: -3.70

CX LogD: -5.13

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.27

Np Likeness Score: 0.75

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