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ID: ALA3114445
Max Phase: Preclinical
Molecular Formula: C35H40N2O4
Molecular Weight: 552.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
Standard InChI: InChI=1S/C35H40N2O4/c38-35-34(28-13-17-30(18-14-28)40-26-24-37-21-7-2-8-22-37)33(31-9-3-4-10-32(31)41-35)27-11-15-29(16-12-27)39-25-23-36-19-5-1-6-20-36/h3-4,9-18H,1-2,5-8,19-26H2
Standard InChI Key: GEECYTBJRJZNBL-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: 552.72 | Molecular Weight (Monoisotopic): 552.2988 | AlogP: 6.86 | #Rotatable Bonds: 10 |
| 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: 9.09 | CX LogP: 6.31 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: -0.35 |
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):