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

ID: ALA4471550

Chembl Id: CHEMBL4471550

PubChem CID: 155535281

Max Phase: Preclinical

Molecular Formula: C12H13FN4O2

Molecular Weight: 264.26

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H13FN4O2/c13-4-6-3-8(11(19)10(6)18)17-5-16-9-7(17)1-2-15-12(9)14/h1-3,5,8,10-11,18-19H,4H2,(H2,14,15)/t8-,10-,11+/m0/s1

Standard InChI Key:  WQMDMHVPFXGFNO-INTQDDNPSA-N

Alternative Forms

1. Parent:

   

   ALA4471550

   ---

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: 264.26

Molecular Weight (Monoisotopic): 264.1023

AlogP: 0.19

#Rotatable Bonds: 2

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.08

CX Basic pKa: 7.44

CX LogP: -0.96

CX LogD: -1.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: 0.49

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