ID: ALA3527526

Max Phase: Preclinical

Molecular Formula: C21H22N2O2

Molecular Weight: 334.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)O)cc1

Standard InChI:  InChI=1S/C21H22N2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(24)25/h2-11,22-23H,12-14H2,1H3,(H,24,25)/b11-10+

Standard InChI Key:  XVXVAVCOKYEXMZ-ZHACJKMWSA-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

Properties

Molecular Weight: 334.42

Molecular Weight (Monoisotopic): 334.1681

AlogP: 3.91

#Rotatable Bonds: 7

Polar Surface Area: 65.12

Molecular Species: ZWITTERION

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.82

CX Basic pKa: 9.72

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.36

References

1. Fredenhagen A, Kittelmann M, Oberer L, Kuhn A, Kühnöl J, Délémonté T, Aichholz R, Wang P, Atadja P, Shultz MD..  (2012)  Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).,  40  (5): [PMID:22344701] [10.1124/dmd.111.043620]

Source

Source(1):

• Scientific Literature