3-(3,4-dihydroxy-5-nitrophenyl)-3-oxo-2-(thiazol-2-yl)propanenitrile

ID: ALA4453979

Chembl Id: CHEMBL4453979

PubChem CID: 137283526

Max Phase: Preclinical

Molecular Formula: C12H7N3O5S

Molecular Weight: 305.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1

Standard InChI:  InChI=1S/C12H7N3O5S/c13-5-7(12-14-1-2-21-12)10(17)6-3-8(15(19)20)11(18)9(16)4-6/h1-4,16-18H/b10-7-

Standard InChI Key:  LQYHEGNBGOWWSZ-YFHOEESVSA-N

Alternative Forms

1. Parent:

   

   ALA4453979

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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: 305.27

Molecular Weight (Monoisotopic): 305.0106

AlogP: 2.41

#Rotatable Bonds: 3

Polar Surface Area: 140.51

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.73

CX Basic pKa: 0.82

CX LogP: 1.64

CX LogD: -2.17

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.26

Np Likeness Score: -0.78

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data