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

ID: ALA3753489

Chembl Id: CHEMBL3753489

PubChem CID: 118895044

Max Phase: Preclinical

Molecular Formula: C12H14N4O3

Molecular Weight: 262.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2C1=C[C@@H](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/h1-3,5-6,10-11,17-19H,4H2,(H2,13,14)/t6-,10-,11+/m0/s1

Standard InChI Key:  PCJCKCSFBICBNZ-NRZXQICZSA-N

Alternative Forms

1. Parent:

   

   ALA3753489

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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: 262.27

Molecular Weight (Monoisotopic): 262.1066

AlogP: -0.80

#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: 13.06

CX Basic pKa: 6.73

CX LogP: -2.13

CX LogD: -2.21

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.72

References

1. Liu C, Chen Q, Schneller SW..  (2016)  Enantiomeric 3-deaza-1',6'-isoneplanocin and its 3-bromo analogue: Synthesis by the Ullmann reaction and their antiviral properties.,  26  (3): [PMID:26750250] [10.1016/j.bmcl.2015.12.061]

Source

Source(1):

• Scientific Literature