ID: ALA2238229

Max Phase: Preclinical

Molecular Formula: C26H24BrNO6

Molecular Weight: 526.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3c(OC)cc(OC)c(Br)c3OC)c2)cc1

Standard InChI:  InChI=1S/C26H24BrNO6/c1-31-19-10-8-16(9-11-19)26(30)28-18-7-5-6-17(14-18)21(29)13-12-20-22(32-2)15-23(33-3)24(27)25(20)34-4/h5-15H,1-4H3,(H,28,30)/b13-12+

Standard InChI Key:  IZPCLEUANGPMAP-OUKQBFOZSA-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: 526.38

Molecular Weight (Monoisotopic): 525.0787

AlogP: 5.63

#Rotatable Bonds: 9

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.45

References

1. Bandgar BP, Hote BS, Jalde SS, Gacche RN.  (2012)  Synthesis and biological evaluation of novel curcumin analogues as anti-inflammatory, anti-cancer and anti-oxidant agents,  21  (10): [10.1007/s00044-011-9834-7]

Source

Source(1):

• Scientific Literature