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

ID: ALA4874341

Chembl Id: CHEMBL4874341

PubChem CID: 164626295

Max Phase: Preclinical

Molecular Formula: C11H10BrFN4O2

Molecular Weight: 329.13

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H10BrFN4O2/c12-4-2-15-11(14)7-8(4)17(3-16-7)9-5(13)1-6(18)10(9)19/h1-3,6,9-10,18-19H,(H2,14,15)/t6-,9-,10-/m1/s1

Standard InChI Key:  ZNSOHSBEXPSDBY-BDODKLCJSA-N

Alternative Forms

1. Parent:

   

   ALA4874341

   ---

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: 329.13

Molecular Weight (Monoisotopic): 327.9971

AlogP: 0.91

#Rotatable Bonds: 1

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.07

CX Basic pKa: 5.60

CX LogP: -0.27

CX LogD: -0.28

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: 0.26

References

1. Haverkamp C, Liu C, Schneller SW..  (2021)  Enantiomeric 4'-truncated 6'-fluoro-3-deazaneplanocin and its 3-bromo derivative: Synthesis and antiviral properties, including Ebola and Marburg.,  41  [PMID:33766766] [10.1016/j.bmcl.2021.127985]

Source

Source(1):

• Scientific Literature