ID: ALA3718821

Max Phase: Preclinical

Molecular Formula: C16H15N3O3

Molecular Weight: 297.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc([N+](=O)[O-])ccc1NC(=O)N1Cc2ccccc2C1

Standard InChI:  InChI=1S/C16H15N3O3/c1-11-8-14(19(21)22)6-7-15(11)17-16(20)18-9-12-4-2-3-5-13(12)10-18/h2-8H,9-10H2,1H3,(H,17,20)

Standard InChI Key:  UGIUORRPDYXTCQ-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: 297.31

Molecular Weight (Monoisotopic): 297.1113

AlogP: 3.45

#Rotatable Bonds: 2

Polar Surface Area: 75.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa:

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.98

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