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ID: ALA3114449
Max Phase: Preclinical
Molecular Formula: C35H42N4O4
Molecular Weight: 582.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCOc2ccc(-c3c(-c4ccc(OCCN5CCN(C)CC5)cc4)c4ccccc4oc3=O)cc2)CC1
Standard InChI: InChI=1S/C35H42N4O4/c1-36-15-19-38(20-16-36)23-25-41-29-11-7-27(8-12-29)33-31-5-3-4-6-32(31)43-35(40)34(33)28-9-13-30(14-10-28)42-26-24-39-21-17-37(2)18-22-39/h3-14H,15-26H2,1-2H3
Standard InChI Key: ZOFKAILAXKVQDU-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: 582.75 | Molecular Weight (Monoisotopic): 582.3206 | AlogP: 4.38 | #Rotatable Bonds: 10 |
| Polar Surface Area: 61.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 4.30 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.26 | Np Likeness Score: -0.39 |
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):