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

ID: ALA4473489

Chembl Id: CHEMBL4473489

PubChem CID: 155536467

Max Phase: Preclinical

Molecular Formula: C12H13BrN4O3

Molecular Weight: 341.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Br)c2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H13BrN4O3/c13-6-2-15-12(14)8-9(6)17(4-16-8)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,15)/t7-,10-,11+/m0/s1

Standard InChI Key:  PDMBCGAGDFHPGP-BKDNQFJXSA-N

Alternative Forms

1. Parent:

   

   ALA4473489

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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: 341.17

Molecular Weight (Monoisotopic): 340.0171

AlogP: -0.03

#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: 5.62

CX LogP: -1.08

CX LogD: -1.09

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: 0.89

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