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

ID: ALA4590326

Chembl Id: CHEMBL4590326

PubChem CID: 134463716

Max Phase: Preclinical

Molecular Formula: C15H16N4O5

Molecular Weight: 332.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H16N4O5/c16-8-10(15(22)18-4-2-1-3-5-18)13(17)9-6-11(19(23)24)14(21)12(20)7-9/h6-7,20-21H,1-5,17H2/b13-10-

Standard InChI Key:  AKIKPBKNKXYPEE-RAXLEYEMSA-N

Alternative Forms

1. Parent:

   

   ALA4590326

   ---

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: 332.32

Molecular Weight (Monoisotopic): 332.1121

AlogP: 1.21

#Rotatable Bonds: 3

Polar Surface Area: 153.72

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.19

CX Basic pKa: ┄

CX LogP: 0.38

CX LogD: -0.79

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.25

Np Likeness Score: -0.99

References

1.  (2018)  FTO inhibitors, 

Source

Source(1):

• Patent Bioactivity Data