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ID: ALA2260087
Max Phase: Preclinical
Molecular Formula: C45H54N2O8
Molecular Weight: 750.93
Molecule Type: Small molecule
Associated Items:
ID: ALA2260087
Max Phase: Preclinical
Molecular Formula: C45H54N2O8
Molecular Weight: 750.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CNC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C45H54N2O8/c1-52-40-17-28(5-9-38(40)54-42(50)26-46-44-20-30-11-31(21-44)13-32(12-30)22-44)3-7-36(48)19-37(49)8-4-29-6-10-39(41(18-29)53-2)55-43(51)27-47-45-23-33-14-34(24-45)16-35(15-33)25-45/h3-10,17-18,30-35,46-47H,11-16,19-27H2,1-2H3/b7-3+,8-4+
Standard InChI Key: JWNPJLWRAGJJQH-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: 750.93 | Molecular Weight (Monoisotopic): 750.3880 | AlogP: 6.89 | #Rotatable Bonds: 16 |
Polar Surface Area: 129.26 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 9.63 | CX Basic pKa: 7.01 | CX LogP: 7.15 | CX LogD: 6.98 |
Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.08 | Np Likeness Score: 0.13 |
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):