ID: ALA2260089

Max Phase: Preclinical

Molecular Formula: C31H30N6O8S2

Molecular Weight: 678.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CNc1nnc(C)s1

Standard InChI:  InChI=1S/C31H30N6O8S2/c1-18-34-36-30(46-18)32-16-28(40)44-24-11-7-20(13-26(24)42-3)5-9-22(38)15-23(39)10-6-21-8-12-25(27(14-21)43-4)45-29(41)17-33-31-37-35-19(2)47-31/h5-14H,15-17H2,1-4H3,(H,32,36)(H,33,37)/b9-5+,10-6+

Standard InChI Key:  PMUXIRFTDRXYGW-NXZHAISVSA-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: 678.75

Molecular Weight (Monoisotopic): 678.1567

AlogP: 4.31

#Rotatable Bonds: 16

Polar Surface Area: 180.82

Molecular Species: NEUTRAL

HBA: 16

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.63

CX Basic pKa: 0.54

CX LogP: 3.41

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -0.32

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