ID: ALA2260088

Max Phase: Preclinical

Molecular Formula: C41H36N4O10S2

Molecular Weight: 808.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(NCC(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)CNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1

Standard InChI:  InChI=1S/C41H36N4O10S2/c1-50-28-11-13-30-36(20-28)56-40(44-30)42-22-38(48)54-32-15-7-24(17-34(32)52-3)5-9-26(46)19-27(47)10-6-25-8-16-33(35(18-25)53-4)55-39(49)23-43-41-45-31-14-12-29(51-2)21-37(31)57-41/h5-18,20-21H,19,22-23H2,1-4H3,(H,42,44)(H,43,45)/b9-5+,10-6+

Standard InChI Key:  FNVJHNALAZYLRT-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: 808.89

Molecular Weight (Monoisotopic): 808.1873

AlogP: 7.23

#Rotatable Bonds: 18

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: 2.31

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 6

Heavy Atoms: 57

QED Weighted: 0.04

Np Likeness Score: -0.39

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