ID: ALA606224

Max Phase: Preclinical

Molecular Formula: C17H19N6O9PS

Molecular Weight: 514.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H19N6O9PS/c18-14-11-15(20-7-19-14)22(16-13(25)12(24)10(32-16)5-31-33(28,29)30)17(21-11)34-6-8-2-1-3-9(4-8)23(26)27/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,18,19,20)(H2,28,29,30)/t10-,12-,13-,16?/m1/s1

Standard InChI Key:  CPWAWCBKSUKLAZ-AARXTDBFSA-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: 514.41

Molecular Weight (Monoisotopic): 514.0672

AlogP: 0.34

#Rotatable Bonds: 8

Polar Surface Area: 229.21

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.22

CX Basic pKa: 4.60

CX LogP: -1.60

CX LogD: -2.87

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -0.40

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