2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-3-oxopropanamide

ID: ALA4461072

Chembl Id: CHEMBL4461072

PubChem CID: 134463661

Max Phase: Preclinical

Molecular Formula: C14H15N3O6

Molecular Weight: 321.29

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H15N3O6/c1-3-16(4-2)14(21)9(7-15)12(19)8-5-10(17(22)23)13(20)11(18)6-8/h5-6,18-20H,3-4H2,1-2H3/b12-9-

Standard InChI Key:  AQEGWQCIVFGGMQ-XFXZXTDPSA-N

Alternative Forms

1. Parent:

   

   ALA4461072

   ---

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: 321.29

Molecular Weight (Monoisotopic): 321.0961

AlogP: 1.67

#Rotatable Bonds: 5

Polar Surface Area: 147.93

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.86

CX Basic pKa: ┄

CX LogP: 0.88

CX LogD: -2.57

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.19

Np Likeness Score: -1.06

References

1.  (2018)  FTO inhibitors, 

2. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data