SID49646104

ID: ALA1405490

Chembl Id: CHEMBL1405490

PubChem CID: 24747418

Max Phase: Preclinical

Molecular Formula: C18H26ClN3O4

Molecular Weight: 347.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl

Standard InChI:  InChI=1S/C18H25N3O4.ClH/c1-3-25-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20;/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22);1H

Standard InChI Key:  APOMKGGHRZWUJF-UHFFFAOYSA-N

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: 347.42

Molecular Weight (Monoisotopic): 347.1845

AlogP: 0.94

#Rotatable Bonds: 6

Polar Surface Area: 71.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.87

CX Basic pKa: 5.85

CX LogP: -0.07

CX LogD: -0.08

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays