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

ID: ALA608780

Chembl Id: CHEMBL608780

PubChem CID: 46876995

Max Phase: Preclinical

Molecular Formula: C18H19N3O5

Molecular Weight: 357.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC[C@H]1OC(n2ncc3c(OCc4ccccc4)ccnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)18(26-14)21-17-12(8-20-21)13(6-7-19-17)25-10-11-4-2-1-3-5-11/h1-8,14-16,18,22-24H,9-10H2/t14-,15-,16-,18?/m1/s1

Standard InChI Key:  CQMQPILFEPGWIC-FLZRJIMASA-N

Alternative Forms

1. Parent:

   

   ALA608780

   (2R,3S,4R)-2-(hydroxymethyl)-5-(4-phenylmethoxypyrazolo[3,4-b]pyridin-1-yl)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: 357.37

Molecular Weight (Monoisotopic): 357.1325

AlogP: 0.62

#Rotatable Bonds: 5

Polar Surface Area: 109.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.42

CX Basic pKa: 1.18

CX LogP: 0.35

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: 0.05

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