ID: ALA4278499

Max Phase: Preclinical

Molecular Formula: C13H16N2O3

Molecular Weight: 248.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCc1ccc(O)cc1)C(=O)NC1CC1

Standard InChI:  InChI=1S/C13H16N2O3/c16-11-5-1-9(2-6-11)7-8-14-12(17)13(18)15-10-3-4-10/h1-2,5-6,10,16H,3-4,7-8H2,(H,14,17)(H,15,18)

Standard InChI Key:  KAVOIHKHNHPXRK-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: 248.28

Molecular Weight (Monoisotopic): 248.1161

AlogP: 0.33

#Rotatable Bonds: 4

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 0.74

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -0.76

References

1. Winterton SE, Capota E, Wang X, Chen H, Mallipeddi PL, Williams NS, Posner BA, Nijhawan D, Ready JM..  (2018)  Discovery of Cytochrome P450 4F11 Activated Inhibitors of Stearoyl Coenzyme A Desaturase.,  61  (12): [PMID:29869888] [10.1021/acs.jmedchem.8b00052]

Source

Source(1):

• Scientific Literature