SID489720

ID: ALA2000798

Chembl Id: CHEMBL2000798

PubChem CID: 5387098

Max Phase: Preclinical

Molecular Formula: C15H17ClO3

Molecular Weight: 280.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C(C/C=C(\C)c1ccc(Cl)cc1)C(C)=O

Standard InChI:  InChI=1S/C15H17ClO3/c1-10(12-5-7-13(16)8-6-12)4-9-14(11(2)17)15(18)19-3/h4-8,14H,9H2,1-3H3/b10-4+

Standard InChI Key:  VAKUUPTXOJWYOT-ONNFQVAWSA-N

Alternative Forms

1. Parent:

   

   ALA2000798

   methyl (E)-2-acetyl-5-(4-chlorophenyl)hex-4-enoate

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: 280.75

Molecular Weight (Monoisotopic): 280.0866

AlogP: 3.51

#Rotatable Bonds: 5

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: 0.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays