ID: ALA2260073

Max Phase: Preclinical

Molecular Formula: C37H52N4O8

Molecular Weight: 680.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCN(CC)CC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C37H52N4O8/c1-7-40(8-2)21-19-38-26-36(44)48-32-17-13-28(23-34(32)46-5)11-15-30(42)25-31(43)16-12-29-14-18-33(35(24-29)47-6)49-37(45)27-39-20-22-41(9-3)10-4/h11-18,23-24,38-39H,7-10,19-22,25-27H2,1-6H3/b15-11+,16-12+

Standard InChI Key:  JGGKKHBCUKNJHM-JOBJLJCHSA-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: 680.84

Molecular Weight (Monoisotopic): 680.3785

AlogP: 3.63

#Rotatable Bonds: 24

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: 9.74

CX Basic pKa: 9.01

CX LogP: 3.92

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -0.10

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