ID: ALA3715249

Max Phase: Preclinical

Molecular Formula: C16H16N2O

Molecular Weight: 252.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)N2Cc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C16H16N2O/c1-12-6-8-15(9-7-12)17-16(19)18-10-13-4-2-3-5-14(13)11-18/h2-9H,10-11H2,1H3,(H,17,19)

Standard InChI Key:  WMKUUERVVQDFBK-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: 252.32

Molecular Weight (Monoisotopic): 252.1263

AlogP: 3.54

#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: 13.73

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -1.50

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, 

3. Curtin ML, Heyman HR, Clark RF, Sorensen BK, Doherty GA, Hansen TM, Frey RR, Sarris KA, Aguirre AL, Shrestha A, Tu N, Woller K, Pliushchev MA, Sweis RF, Cheng M, Wilsbacher JL, Kovar PJ, Guo J, Cheng D, Longenecker KL, Raich D, Korepanova AV, Soni NB, Algire MA, Richardson PL, Marin VL, Badagnani I, Vasudevan A, Buchanan FG, Maag D, Chiang GG, Tse C, Michaelides MR..  (2017)  SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).,  27  (15): [PMID:28610984] [10.1016/j.bmcl.2017.06.018]

Source

Source(3):

• Scientific Literature
• BindingDB Database
• Patent Bioactivity Data