(E)-4-(3-Bromophenyl)-2-oxo-N-phenethylbut-3-enamide

ID: ALA4640894

Chembl Id: CHEMBL4640894

PubChem CID: 156015227

Max Phase: Preclinical

Molecular Formula: C18H16BrNO2

Molecular Weight: 358.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cccc(Br)c1)C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C18H16BrNO2/c19-16-8-4-7-15(13-16)9-10-17(21)18(22)20-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,20,22)/b10-9+

Standard InChI Key:  SPZRGZXCLKMLCA-MDZDMXLPSA-N

Alternative Forms

1. Parent:

   

   ALA4640894

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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: 358.24

Molecular Weight (Monoisotopic): 357.0364

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.06

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.59

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