3-(3,4-dihydroxy-5-nitrophenyl)-3-oxo-2-(pyridin-2-yl)propanenitrile

ID: ALA4569935

Chembl Id: CHEMBL4569935

PubChem CID: 137283547

Max Phase: Preclinical

Molecular Formula: C14H9N3O5

Molecular Weight: 299.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1

Standard InChI:  InChI=1S/C14H9N3O5/c15-7-9(10-3-1-2-4-16-10)13(19)8-5-11(17(21)22)14(20)12(18)6-8/h1-6,18-20H/b13-9-

Standard InChI Key:  CZEORYFJWFRVAZ-LCYFTJDESA-N

Alternative Forms

1. Parent:

   

   ALA4569935

   ---

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: 299.24

Molecular Weight (Monoisotopic): 299.0542

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 140.51

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.19

CX Basic pKa: 2.57

CX LogP: 1.78

CX LogD: -1.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.26

Np Likeness Score: -0.77

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data