N-[2-[4-(2-chloropyrimidin-4-yl)oxyphenyl]ethyl]-2-oxo-5-phenyl-pentanamide

ID: ALA4636806

Chembl Id: CHEMBL4636806

PubChem CID: 156012280

Max Phase: Preclinical

Molecular Formula: C23H22ClN3O3

Molecular Weight: 423.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccnc(Cl)n2)cc1

Standard InChI:  InChI=1S/C23H22ClN3O3/c24-23-26-16-14-21(27-23)30-19-11-9-18(10-12-19)13-15-25-22(29)20(28)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,14,16H,4,7-8,13,15H2,(H,25,29)

Standard InChI Key:  IFAVDLARDLVRRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4636806

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.90

Molecular Weight (Monoisotopic): 423.1350

AlogP: 4.17

#Rotatable Bonds: 10

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.61

CX Basic pKa: 0.78

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.76

References

1. Zhou J, Mock ED, Al Ayed K, Di X, Kantae V, Burggraaff L, Stevens AF, Martella A, Mohr F, Jiang M, van der Wel T, Wendel TJ, Ofman TP, Tran Y, de Koster N, van Westen GJP, Hankemeier T, van der Stelt M..  (2020)  Structure-Activity Relationship Studies of α-Ketoamides as Inhibitors of the Phospholipase A and Acyltransferase Enzyme Family.,  63  (17): [PMID:32787138] [10.1021/acs.jmedchem.0c00522]

Source

Source(1):

• Scientific Literature