(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(pyridin-2-yl)acrylonitrile

ID: ALA4476272

Chembl Id: CHEMBL4476272

PubChem CID: 137283545

Max Phase: Preclinical

Molecular Formula: C14H9N3O4

Molecular Weight: 283.24

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H9N3O4/c15-8-10(11-3-1-2-4-16-11)5-9-6-12(17(20)21)14(19)13(18)7-9/h1-7,18-19H/b10-5+

Standard InChI Key:  XLQFAYLOZBDPGD-BJMVGYQFSA-N

Alternative Forms

1. Parent:

   

   ALA4476272

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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: 283.24

Molecular Weight (Monoisotopic): 283.0593

AlogP: 2.47

#Rotatable Bonds: 3

Polar Surface Area: 120.28

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.63

CX Basic pKa: 3.08

CX LogP: 2.53

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.39

Np Likeness Score: -1.16

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data