ID: ALA3718271

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O

Molecular Weight: 272.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)N1Cc2ccccc2C1

Standard InChI:  InChI=1S/C15H13ClN2O/c16-13-5-7-14(8-6-13)17-15(19)18-9-11-3-1-2-4-12(11)10-18/h1-8H,9-10H2,(H,17,19)

Standard InChI Key:  JBUTWEOJUNYPLY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 272.74

Molecular Weight (Monoisotopic): 272.0716

AlogP: 3.89

#Rotatable Bonds: 1

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.32

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.64

References

1.  (2008)  T1R hetero-oligomeric taste receptors, cell lines that express said receptors, and taste compounds, 

2.  (2016)  Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data