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

ID: ALA4467308

Chembl Id: CHEMBL4467308

PubChem CID: 137283530

Max Phase: Preclinical

Molecular Formula: C13H8N4O5

Molecular Weight: 300.23

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H8N4O5/c14-5-8(9-1-2-15-6-16-9)12(19)7-3-10(17(21)22)13(20)11(18)4-7/h1-4,6,18-20H/b12-8-

Standard InChI Key:  FHHIQYNTVYVOPG-WQLSENKSSA-N

Alternative Forms

1. Parent:

   

   ALA4467308

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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: 300.23

Molecular Weight (Monoisotopic): 300.0495

AlogP: 1.75

#Rotatable Bonds: 3

Polar Surface Area: 153.40

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.05

CX Basic pKa: 0.67

CX LogP: 1.07

CX LogD: -2.38

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.25

Np Likeness Score: -0.73

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data