ID: ALA4287868

Max Phase: Preclinical

Molecular Formula: C27H24N2O5

Molecular Weight: 456.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOc1ccc(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(OC)cc3)cc2)cc1

Standard InChI:  InChI=1S/C27H24N2O5/c1-3-18-34-24-14-8-21(9-15-24)25(30)20-6-10-22(11-7-20)29-27(32)26(31)28-17-16-19-4-12-23(33-2)13-5-19/h1,4-15H,16-18H2,2H3,(H,28,31)(H,29,32)

Standard InChI Key:  KCFAFIPZMQARCW-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: 456.50

Molecular Weight (Monoisotopic): 456.1685

AlogP: 3.24

#Rotatable Bonds: 9

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.94

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.12

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