(1R,2S,5S)-5-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

ID: ALA4574399

Chembl Id: CHEMBL4574399

Cas Number: 120964-46-7

PubChem CID: 67062934

Max Phase: Preclinical

Molecular Formula: C12H14N4O3

Molecular Weight: 262.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m0/s1

Standard InChI Key:  OMKHWTRUYNAGFG-INTQDDNPSA-N

Alternative Forms

1. Parent:

   

   ALA4574399

   3-Cyclopentene-1,2-diol, 5-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)-, (1R,2S,5S)-rel-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 262.27

Molecular Weight (Monoisotopic): 262.1066

AlogP: -0.79

#Rotatable Bonds: 2

Polar Surface Area: 117.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.08

CX Basic pKa: 7.44

CX LogP: -1.85

CX LogD: -2.16

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: 1.02

References

1. Chen Q, Smith A..  (2019)  l-like 3-deazaneplanocin analogues: Synthesis and antiviral properties.,  29  (19): [PMID:31431358] [10.1016/j.bmcl.2019.08.017]

Source

Source(1):

• Scientific Literature