ID: ALA407034

Max Phase: Preclinical

Molecular Formula: C21H22O3

Molecular Weight: 322.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(/C=C/C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc(C)c1O

Standard InChI:  InChI=1S/C21H22O3/c1-13-9-17(10-14(2)20(13)23)5-7-19(22)8-6-18-11-15(3)21(24)16(4)12-18/h5-12,23-24H,1-4H3/b7-5+,8-6+

Standard InChI Key:  FLMOTUCGPJDWCT-KQQUZDAGSA-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: 322.40

Molecular Weight (Monoisotopic): 322.1569

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.46

CX Basic pKa:

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 0.34

References

1. Mai A, Cheng D, Bedford MT, Valente S, Nebbioso A, Perrone A, Brosch G, Sbardella G, De Bellis F, Miceli M, Altucci L..  (2008)  epigenetic multiple ligands: mixed histone/protein methyltransferase, acetyltransferase, and class III deacetylase (sirtuin) inhibitors.,  51  (7): [PMID:18348515] [10.1021/jm701595q]

2. Appiah-Opong R, de Esch I, Commandeur JN, Andarini M, Vermeulen NP..  (2008)  Structure-activity relationships for the inhibition of recombinant human cytochromes P450 by curcumin analogues.,  43  (8): [PMID:18249473] [10.1016/j.ejmech.2007.10.034]

Source

Source(1):

• Scientific Literature