ID: ALA403323

Max Phase: Preclinical

Molecular Formula: C22H25N3O3

Molecular Weight: 379.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1)NO

Standard InChI:  InChI=1S/C22H25N3O3/c26-14-13-25(12-11-20-15-19-3-1-2-4-21(19)23-20)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+

Standard InChI Key:  FGJCGXHQLHHNFO-MDZDMXLPSA-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: 379.46

Molecular Weight (Monoisotopic): 379.1896

AlogP: 2.72

#Rotatable Bonds: 9

Polar Surface Area: 88.59

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.66

CX Basic pKa: 8.89

CX LogP: 1.98

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.26

Np Likeness Score: -0.62

References

1. Paris M, Porcelloni M, Binaschi M, Fattori D..  (2008)  Histone deacetylase inhibitors: from bench to clinic.,  51  (6): [PMID:18247554] [10.1021/jm7011408]

Source

Source(1):

• Scientific Literature