ID: ALA2260075

Max Phase: Preclinical

Molecular Formula: C43H40N4O10S2

Molecular Weight: 836.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(NCCC(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)CCNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1

Standard InChI:  InChI=1S/C43H40N4O10S2/c1-52-30-11-13-32-38(24-30)58-42(46-32)44-19-17-40(50)56-34-15-7-26(21-36(34)54-3)5-9-28(48)23-29(49)10-6-27-8-16-35(37(22-27)55-4)57-41(51)18-20-45-43-47-33-14-12-31(53-2)25-39(33)59-43/h5-16,21-22,24-25H,17-20,23H2,1-4H3,(H,44,46)(H,45,47)/b9-5+,10-6+

Standard InChI Key:  DTLAZNNEIXEKKD-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: 836.95

Molecular Weight (Monoisotopic): 836.2186

AlogP: 8.01

#Rotatable Bonds: 20

Polar Surface Area: 173.50

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: 3.79

CX LogP: 8.05

CX LogD: 8.05

Aromatic Rings: 6

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: -0.41

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