(1S,2R,5R)-5-(4-amino-7-fluoro-1H-imidazo[4,5-c]pyridin-1-yl)-3-(2-hydroxyethyl)cyclopent-3-ene-1,2-diol

ID: ALA3604362

Chembl Id: CHEMBL3604362

PubChem CID: 122185648

Max Phase: Preclinical

Molecular Formula: C13H15FN4O3

Molecular Weight: 294.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc(F)c2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H15FN4O3/c14-7-4-16-13(15)9-10(7)18(5-17-9)8-3-6(1-2-19)11(20)12(8)21/h3-5,8,11-12,19-21H,1-2H2,(H2,15,16)/t8-,11-,12+/m1/s1

Standard InChI Key:  JYARFUJLAWMXMD-FXAINCCUSA-N

Alternative Forms

1. Parent:

   

   ALA3604362

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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: 294.29

Molecular Weight (Monoisotopic): 294.1128

AlogP: -0.26

#Rotatable Bonds: 3

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: 13.11

CX Basic pKa: 4.49

CX LogP: -1.42

CX LogD: -1.42

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: 0.56

References

1. Liu C, Chen Q, Gorden JD, Schneller SW..  (2015)  2- and 3-Fluoro-3-deazaneplanocins, 2-fluoro-3-deazaaristeromycins, and 3-methyl-3-deazaneplanocin: Synthesis and antiviral properties.,  23  (17): [PMID:26260336] [10.1016/j.bmc.2015.07.039]

Source

Source(1):

• Scientific Literature