2-(4-Amino-pyrazolo[3,4-b]pyridin-1-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

ID: ALA609359

Chembl Id: CHEMBL609359

PubChem CID: 46877012

Max Phase: Preclinical

Molecular Formula: C11H14N4O4

Molecular Weight: 266.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H14N4O4/c12-6-1-2-13-10-5(6)3-14-15(10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-18H,4H2,(H2,12,13)/t7-,8-,9-,11?/m1/s1

Standard InChI Key:  ONPLKQPDVAYLAK-YIPHXTPMSA-N

Alternative Forms

1. Parent:

   

   ALA609359

   (3R,4S,5R)-2-(4-aminopyrazolo[3,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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: 266.26

Molecular Weight (Monoisotopic): 266.1015

AlogP: -1.38

#Rotatable Bonds: 2

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.42

CX Basic pKa: 3.12

CX LogP: -2.04

CX LogD: -2.04

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: 0.40

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