(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-(piperidine-1-carbonyl)acrylonitrile

ID: ALA4592513

Chembl Id: CHEMBL4592513

PubChem CID: 134463703

Max Phase: Preclinical

Molecular Formula: C15H15N3O6

Molecular Weight: 333.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(C(=O)N1CCCCC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C15H15N3O6/c16-8-10(15(22)17-4-2-1-3-5-17)13(20)9-6-11(18(23)24)14(21)12(19)7-9/h6-7,19-21H,1-5H2/b13-10-

Standard InChI Key:  UXGYOFCWNFDYOM-RAXLEYEMSA-N

Alternative Forms

1. Parent:

   

   ALA4592513

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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: 333.30

Molecular Weight (Monoisotopic): 333.0961

AlogP: 1.81

#Rotatable Bonds: 3

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: 1.02

CX LogD: -2.43

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.19

Np Likeness Score: -1.11

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data