ID: ALA3290425

Max Phase: Preclinical

Molecular Formula: C21H21BrN2O5

Molecular Weight: 461.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1

Standard InChI:  InChI=1S/C21H21BrN2O5/c1-13(22)21(26)24-15-7-5-6-14(10-15)8-9-19(25)23-16-11-17(27-2)20(29-4)18(12-16)28-3/h5-12H,1H2,2-4H3,(H,23,25)(H,24,26)/b9-8+

Standard InChI Key:  ISFRVZDWCXDHDC-CMDGGOBGSA-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: 461.31

Molecular Weight (Monoisotopic): 460.0634

AlogP: 4.21

#Rotatable Bonds: 8

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.33

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.59

References

1. Romagnoli R, Baraldi PG, Salvador MK, Chayah M, Camacho ME, Prencipe F, Hamel E, Consolaro F, Basso G, Viola G..  (2014)  Design, synthesis and biological evaluation of arylcinnamide hybrid derivatives as novel anticancer agents.,  81  [PMID:24858544] [10.1016/j.ejmech.2014.05.028]

Source

Source(1):

• Scientific Literature