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

ID: ALA4853962

Chembl Id: CHEMBL4853962

PubChem CID: 164615726

Max Phase: Preclinical

Molecular Formula: C11H11FN4O2

Molecular Weight: 250.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H11FN4O2/c12-5-3-7(17)10(18)9(5)16-4-15-8-6(16)1-2-14-11(8)13/h1-4,7,9-10,17-18H,(H2,13,14)/t7-,9-,10-/m1/s1

Standard InChI Key:  UKNRVFWPJKXBKH-SZEHBUNVSA-N

Alternative Forms

1. Parent:

   

   ALA4853962

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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: 250.23

Molecular Weight (Monoisotopic): 250.0866

AlogP: 0.14

#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: 7.41

CX LogP: -1.04

CX LogD: -1.33

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: 0.37

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