(1S,2R,3S,4R)-4-(4-Amino-7-methyl-1H-imidazo[4,5-c]pyridin-1-yl)cyclopentane-1,2,3-triol

ID: ALA2312733

Chembl Id: CHEMBL2312733

PubChem CID: 71508433

Max Phase: Preclinical

Molecular Formula: C12H16N4O3

Molecular Weight: 264.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H16N4O3/c1-5-3-14-12(13)8-9(5)16(4-15-8)6-2-7(17)11(19)10(6)18/h3-4,6-7,10-11,17-19H,2H2,1H3,(H2,13,14)/t6-,7+,10+,11-/m1/s1

Standard InChI Key:  PGEDSUQDNKQQCR-GJOTXNKNSA-N

Alternative Forms

1. Parent:

   

   ALA2312733

   (1S,2R,3S,4R)-4-(4-amino-7-methylimidazo[4,5-c]pyridin-1-yl)cyclopentane-1,2,3-triol

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: 264.29

Molecular Weight (Monoisotopic): 264.1222

AlogP: -0.65

#Rotatable Bonds: 1

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: 12.95

CX Basic pKa: 7.36

CX LogP: -1.40

CX LogD: -1.67

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: 0.76

References

1. Liu C, Chen Q, Yang M, Schneller SW..  (2013)  C-3 halo and 3-methyl substituted 5'-nor-3-deazaaristeromycins: synthesis and antiviral properties.,  21  (1): [PMID:23176752] [10.1016/j.bmc.2012.09.051]

Source

Source(1):

• Scientific Literature