ID: ALA2260076

Max Phase: Preclinical

Molecular Formula: C33H34N6O8S2

Molecular Weight: 706.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CCNc1nnc(C)s1

Standard InChI:  InChI=1S/C33H34N6O8S2/c1-20-36-38-32(48-20)34-15-13-30(42)46-26-11-7-22(17-28(26)44-3)5-9-24(40)19-25(41)10-6-23-8-12-27(29(18-23)45-4)47-31(43)14-16-35-33-39-37-21(2)49-33/h5-12,17-18H,13-16,19H2,1-4H3,(H,34,38)(H,35,39)/b9-5+,10-6+

Standard InChI Key:  UMSNGIUDAMRKEN-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: 706.80

Molecular Weight (Monoisotopic): 706.1880

AlogP: 5.09

#Rotatable Bonds: 18

Polar Surface Area: 180.82

Molecular Species: NEUTRAL

HBA: 16

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.63

CX Basic pKa: 1.47

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -0.35

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