ID: ALA2260092

Max Phase: Preclinical

Molecular Formula: C33H44N4O8

Molecular Weight: 624.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCN(C)C)c(OC)c2)ccc1OC(=O)CNCCN(C)C

Standard InChI:  InChI=1S/C33H44N4O8/c1-36(2)17-15-34-22-32(40)44-28-13-9-24(19-30(28)42-5)7-11-26(38)21-27(39)12-8-25-10-14-29(31(20-25)43-6)45-33(41)23-35-16-18-37(3)4/h7-14,19-20,34-35H,15-18,21-23H2,1-6H3/b11-7+,12-8+

Standard InChI Key:  ARJUOKHVWOSRRE-MKICQXMISA-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: 624.74

Molecular Weight (Monoisotopic): 624.3159

AlogP: 2.07

#Rotatable Bonds: 20

Polar Surface Area: 135.74

Molecular Species: BASE

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.67

CX Basic pKa: 8.53

CX LogP: 2.77

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.07

Np Likeness Score: -0.01

References

1. Al-Wabli RI, AboulWafa OM, Youssef KM.  (2012)  Synthesis of curcumin and ethylcurcumin bioconjugates as potential antitumor agents,  21  (6): [10.1007/s00044-011-9587-3]

Source

Source(1):

• Scientific Literature