2-Oxo-N-[2-(benzyl(methyl)amino)ethyl]-1,3-benzoxazole-3-carboxamide

ID: ALA3741760

Chembl Id: CHEMBL3741760

PubChem CID: 127040783

Max Phase: Preclinical

Molecular Formula: C18H19N3O3

Molecular Weight: 325.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCNC(=O)n1c(=O)oc2ccccc21)Cc1ccccc1

Standard InChI:  InChI=1S/C18H19N3O3/c1-20(13-14-7-3-2-4-8-14)12-11-19-17(22)21-15-9-5-6-10-16(15)24-18(21)23/h2-10H,11-13H2,1H3,(H,19,22)

Standard InChI Key:  ASRPYJSBWMSQFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741760

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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: 325.37

Molecular Weight (Monoisotopic): 325.1426

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 67.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.15

CX LogP: 2.77

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.36

References

1. Bach A, Pizzirani D, Realini N, Vozella V, Russo D, Penna I, Melzig L, Scarpelli R, Piomelli D..  (2015)  Benzoxazolone Carboxamides as Potent Acid Ceramidase Inhibitors: Synthesis and Structure-Activity Relationship (SAR) Studies.,  58  (23): [PMID:26560855] [10.1021/acs.jmedchem.5b01188]

Source

Source(1):

• Scientific Literature