N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-4-methylpentanamide

ID: ALA1811993

Chembl Id: CHEMBL1811993

PubChem CID: 53360343

Max Phase: Preclinical

Molecular Formula: C14H19NO3

Molecular Weight: 249.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCC(=O)NCC(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C14H19NO3/c1-10(2)3-8-14(18)15-9-13(17)11-4-6-12(16)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3,(H,15,18)

Standard InChI Key:  UASYVGIIXUPYNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1811993

   N-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-methylpentanamide

Molecule Features

Natural Product: Yes

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: 249.31

Molecular Weight (Monoisotopic): 249.1365

AlogP: 2.13

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: 1.83

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.11

References

1. Zander W, Mohr KI, Gerth K, Jansen R, Müller R..  (2011)  p-hydroxyacetophenone amides from Cystobacter ferrugineus, strain Cb G35.,  74  (6): [PMID:21591808] [10.1021/np1006789]

Source

Source(1):

• Scientific Literature