SID24789945

ID: ALA1332969

Chembl Id: CHEMBL1332969

Cas Number: 1032122-49-8

PubChem CID: 16189457

Max Phase: Preclinical

Molecular Formula: C17H22N2O5

Molecular Weight: 334.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(NC(=O)CC2C(=O)OCCN2CC)cc1

Standard InChI:  InChI=1S/C17H22N2O5/c1-3-19-9-10-24-17(22)14(19)11-15(20)18-13-7-5-12(6-8-13)16(21)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,20)

Standard InChI Key:  OCYJRBVZHNYXBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1332969

   Ethyl 4-{[(4-ethyl-2-oxomorpholin-3-yl)acetyl]amino}benzoate

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: 334.37

Molecular Weight (Monoisotopic): 334.1529

AlogP: 1.44

#Rotatable Bonds: 6

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.34

CX Basic pKa: 5.45

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays