N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-3-methylbutanamide

ID: ALA1811989

Chembl Id: CHEMBL1811989

PubChem CID: 53360340

Max Phase: Preclinical

Molecular Formula: C13H17NO3

Molecular Weight: 235.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H17NO3/c1-9(2)7-13(17)14-8-12(16)10-3-5-11(15)6-4-10/h3-6,9,15H,7-8H2,1-2H3,(H,14,17)

Standard InChI Key:  RTRPDDKCVKBLPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1811989

   N-[2-(4-hydroxyphenyl)-2-oxoethyl]-3-methylbutanamide

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: 235.28

Molecular Weight (Monoisotopic): 235.1208

AlogP: 1.74

#Rotatable Bonds: 5

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: 1.55

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -0.16

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