ID: ALA609661

Max Phase: Preclinical

Molecular Formula: C12H15N3O5

Molecular Weight: 281.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C12H15N3O5/c1-19-7-2-3-13-11-6(7)4-14-15(11)12-10(18)9(17)8(5-16)20-12/h2-4,8-10,12,16-18H,5H2,1H3/t8-,9-,10-,12?/m1/s1

Standard InChI Key:  RHPGRKWDFLPLHC-HAFPMESGSA-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: 281.27

Molecular Weight (Monoisotopic): 281.1012

AlogP: -0.95

#Rotatable Bonds: 3

Polar Surface Area: 109.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.42

CX Basic pKa: 1.20

CX LogP: -1.37

CX LogD: -1.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 0.38

References

1. Sanghvi YS, Larson SB, Willis RC, Robins RK, Revankar GR..  (1989)  Synthesis and biological evaluation of certain C-4 substituted pyrazolo[3,4-b]pyridine nucleosides.,  32  (5): [PMID:2709381] [10.1021/jm00125a004]

Source

Source(1):

• Scientific Literature