SID494636

ID: ALA2003884

Chembl Id: CHEMBL2003884

PubChem CID: 9569967

Max Phase: Preclinical

Molecular Formula: C17H25ClN2O3

Molecular Weight: 304.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)O/N=C2/CCCCC2CN(C)C)cc1.Cl

Standard InChI:  InChI=1S/C17H24N2O3.ClH/c1-19(2)12-14-6-4-5-7-16(14)18-22-17(20)13-8-10-15(21-3)11-9-13;/h8-11,14H,4-7,12H2,1-3H3;1H/b18-16-;

Standard InChI Key:  JOOVXSRBWHKQDL-FTUZMNKQSA-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: 304.39

Molecular Weight (Monoisotopic): 304.1787

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 51.13

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 3.51

CX LogD: 1.53

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays