(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)acrylonitrile

ID: ALA4435048

Chembl Id: CHEMBL4435048

PubChem CID: 134463701

Max Phase: Preclinical

Molecular Formula: C14H13N3O6

Molecular Weight: 319.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCOC1

Standard InChI:  InChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+

Standard InChI Key:  YQUZHVFIMWTUKR-ONNFQVAWSA-N

Alternative Forms

1. Parent:

   

   ALA4435048

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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: 319.27

Molecular Weight (Monoisotopic): 319.0804

AlogP: 1.12

#Rotatable Bonds: 3

Polar Surface Area: 136.93

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.09

CX Basic pKa: ┄

CX LogP: 0.87

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.28

Np Likeness Score: -0.90

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