(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N-(thiazol-2-yl)acrylamide

ID: ALA4474943

Chembl Id: CHEMBL4474943

PubChem CID: 134463694

Max Phase: Preclinical

Molecular Formula: C13H8N4O5S

Molecular Weight: 332.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1nccs1

Standard InChI:  InChI=1S/C13H8N4O5S/c14-6-8(12(20)16-13-15-1-2-23-13)3-7-4-9(17(21)22)11(19)10(18)5-7/h1-5,18-19H,(H,15,16,20)/b8-3+

Standard InChI Key:  RBSYPGWONVFRDB-FPYGCLRLSA-N

Alternative Forms

1. Parent:

   

   ALA4474943

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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: 332.30

Molecular Weight (Monoisotopic): 332.0215

AlogP: 2.01

#Rotatable Bonds: 4

Polar Surface Area: 149.38

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.07

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.25

Np Likeness Score: -1.47

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data