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

ID: ALA3603846

Chembl Id: CHEMBL3603846

PubChem CID: 122185649

Max Phase: Preclinical

Molecular Formula: C13H16N4O3

Molecular Weight: 276.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(N)c2ncn([C@@H]3C=C(CO)[C@@H](O)[C@H]3O)c12

Standard InChI:  InChI=1S/C13H16N4O3/c1-6-3-15-13(14)9-10(6)17(5-16-9)8-2-7(4-18)11(19)12(8)20/h2-3,5,8,11-12,18-20H,4H2,1H3,(H2,14,15)/t8-,11-,12+/m1/s1

Standard InChI Key:  FDWQUSMWTNQFLG-FXAINCCUSA-N

Alternative Forms

1. Parent:

   

   ALA3603846

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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: 276.30

Molecular Weight (Monoisotopic): 276.1222

AlogP: -0.48

#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: 7.73

CX LogP: -1.34

CX LogD: -1.81

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: 0.92

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