(E)-5-(1-cyano-2-(3,4-dihydroxy-5-nitrophenyl)-2-hydroxyvinyl)pyrazine-2-carboxylic acid

ID: ALA4463923

Chembl Id: CHEMBL4463923

PubChem CID: 140868246

Max Phase: Preclinical

Molecular Formula: C14H8N4O7

Molecular Weight: 344.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1

Standard InChI:  InChI=1S/C14H8N4O7/c15-3-7(8-4-17-9(5-16-8)14(22)23)12(20)6-1-10(18(24)25)13(21)11(19)2-6/h1-2,4-5,19-21H,(H,22,23)/b12-7-

Standard InChI Key:  UXCXCXWWUWHXPC-GHXNOFRVSA-N

Alternative Forms

1. Parent:

   

   ALA4463923

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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: 344.24

Molecular Weight (Monoisotopic): 344.0393

AlogP: 1.44

#Rotatable Bonds: 4

Polar Surface Area: 190.70

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.31

CX Basic pKa: 0.11

CX LogP: 0.60

CX LogD: -6.26

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.21

Np Likeness Score: -0.48

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data