N1-(4-Hydroxyphenethyl)-N2-(4-(4-(prop-2-yn-1-yloxy)benzoyl)-phenyl)oxalamide

ID: ALA4292414

Chembl Id: CHEMBL4292414

PubChem CID: 110876903

Max Phase: Preclinical

Molecular Formula: C26H22N2O5

Molecular Weight: 442.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H22N2O5/c1-2-17-33-23-13-7-20(8-14-23)24(30)19-5-9-21(10-6-19)28-26(32)25(31)27-16-15-18-3-11-22(29)12-4-18/h1,3-14,29H,15-17H2,(H,27,31)(H,28,32)

Standard InChI Key:  LSDWUQRMODOTHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4292414

   N1-(4-hydroxyphenethyl)-N2-(4-(4-(prop-2-yn-1-yloxy)benzoyl)phenyl)oxalamide

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: 442.47

Molecular Weight (Monoisotopic): 442.1529

AlogP: 2.93

#Rotatable Bonds: 8

Polar Surface Area: 104.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.99

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