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

ID: ALA4527360

Chembl Id: CHEMBL4527360

PubChem CID: 137283546

Max Phase: Preclinical

Molecular Formula: C13H8N4O4

Molecular Weight: 284.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1

Standard InChI:  InChI=1S/C13H8N4O4/c14-6-9(10-1-2-15-7-16-10)3-8-4-11(17(20)21)13(19)12(18)5-8/h1-5,7,18-19H/b9-3+

Standard InChI Key:  PGODFSZKAINRJJ-YCRREMRBSA-N

Alternative Forms

1. Parent:

   

   ALA4527360

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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: 284.23

Molecular Weight (Monoisotopic): 284.0546

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 133.17

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.63

CX Basic pKa: 1.12

CX LogP: 1.82

CX LogD: 0.25

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: -1.12

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data