N-(1-(4'-(4-propylphenoxy)biphenyl-4-yl)ethyl)acetamide

ID: ALA567934

Chembl Id: CHEMBL567934

PubChem CID: 45487709

Max Phase: Preclinical

Molecular Formula: C25H27NO2

Molecular Weight: 373.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1

Standard InChI:  InChI=1S/C25H27NO2/c1-4-5-20-6-14-24(15-7-20)28-25-16-12-23(13-17-25)22-10-8-21(9-11-22)18(2)26-19(3)27/h6-18H,4-5H2,1-3H3,(H,26,27)

Standard InChI Key:  XLOCOAMWTNHUNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA567934

   N-(1-(4''-(4-propylphenoxy)biphenyl-4-yl)ethyl)acetamide

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: 373.50

Molecular Weight (Monoisotopic): 373.2042

AlogP: 6.30

#Rotatable Bonds: 7

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.53

References

1. Haque TS, Liang N, Golla R, Seethala R, Ma Z, Ewing WR, Cooper CB, Pelleymounter MA, Poss MA, Cheng D..  (2009)  Potent biphenyl- and 3-phenyl pyridine-based inhibitors of acetyl-CoA carboxylase.,  19  (20): [PMID:19740659] [10.1016/j.bmcl.2009.08.077]

2. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H.  (2021)  Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors.,  35  [PMID:33607488] [10.1016/j.bmc.2021.116056]

Source

Source(1):

• Scientific Literature