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ID: ALA2260091
Max Phase: Preclinical
Molecular Formula: C33H38Cl4N2O8
Molecular Weight: 732.48
Molecule Type: Small molecule
Associated Items:
ID: ALA2260091
Max Phase: Preclinical
Molecular Formula: C33H38Cl4N2O8
Molecular Weight: 732.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CN(CCCl)CCCl)c(OC)c2)ccc1OC(=O)CN(CCCl)CCCl
Standard InChI: InChI=1S/C33H38Cl4N2O8/c1-44-30-19-24(5-9-28(30)46-32(42)22-38(15-11-34)16-12-35)3-7-26(40)21-27(41)8-4-25-6-10-29(31(20-25)45-2)47-33(43)23-39(17-13-36)18-14-37/h3-10,19-20H,11-18,21-23H2,1-2H3/b7-3+,8-4+
Standard InChI Key: UNDHDKCATDZAPE-FCXRPNKRSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 732.48 | Molecular Weight (Monoisotopic): 730.1382 | AlogP: 5.33 | #Rotatable Bonds: 22 |
Polar Surface Area: 111.68 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 9.63 | CX Basic pKa: 3.74 | CX LogP: 6.39 | CX LogD: 6.38 |
Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.05 | Np Likeness Score: 0.02 |
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(1):