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ID: ALA3114442
Max Phase: Preclinical
Molecular Formula: C33H40N2O4
Molecular Weight: 528.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1ccc(-c2c(-c3ccccc3)c3ccc(OCCN(CC)CC)cc3oc2=O)cc1
Standard InChI: InChI=1S/C33H40N2O4/c1-5-34(6-2)20-22-37-27-16-14-26(15-17-27)32-31(25-12-10-9-11-13-25)29-19-18-28(24-30(29)39-33(32)36)38-23-21-35(7-3)8-4/h9-19,24H,5-8,20-23H2,1-4H3
Standard InChI Key: XGKPCKDNFDFIJF-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
K562 73714 Activities
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A549 127892 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
DNA 1199 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 528.69 | Molecular Weight (Monoisotopic): 528.2988 | AlogP: 6.57 | #Rotatable Bonds: 14 |
| Polar Surface Area: 55.15 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.59 | CX LogP: 6.03 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: -0.37 |
References
| 1. Zhao L, Yao Y, Li S, Lv M, Chen H, Li X.. (2014) Cytotoxicity and DNA binding property of triphenylethylene-coumarin hybrids with two amino side chains., 24 (3): [PMID:24405706] [10.1016/j.bmcl.2013.12.084] |
Source
Source(1):