N-((4-Hydroxyphenethyl)carbamoyl)-4-(phenoxymethyl)-benzamide

ID: ALA4281790

Chembl Id: CHEMBL4281790

PubChem CID: 110876912

Max Phase: Preclinical

Molecular Formula: C23H22N2O4

Molecular Weight: 390.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccc(O)cc1)NC(=O)c1ccc(COc2ccccc2)cc1

Standard InChI:  InChI=1S/C23H22N2O4/c26-20-12-8-17(9-13-20)14-15-24-23(28)25-22(27)19-10-6-18(7-11-19)16-29-21-4-2-1-3-5-21/h1-13,26H,14-16H2,(H2,24,25,27,28)

Standard InChI Key:  XFFCBZDHYKOZDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4281790

   N-((4-hydroxyphenethyl)carbamoyl)-4-(phenoxymethyl)benzamide

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

Calculated Properties

Molecular Weight: 390.44

Molecular Weight (Monoisotopic): 390.1580

AlogP: 3.65

#Rotatable Bonds: 7

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.85

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