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ID: ALA1367787
Max Phase: Preclinical
Molecular Formula: C26H24N4O4
Molecular Weight: 456.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1
Standard InChI: InChI=1S/C26H24N4O4/c1-33-21-11-9-20(10-12-21)24(25(31)29-16-19-6-3-2-4-7-19)30(18-22-8-5-15-34-22)26(32)23-17-27-13-14-28-23/h2-15,17,24H,16,18H2,1H3,(H,29,31)
Standard InChI Key: FNANVYQCXFFRFX-UHFFFAOYSA-N
Associated Targets(Human)
Plectin 458 Activities
DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 456.50 | Molecular Weight (Monoisotopic): 456.1798 | AlogP: 3.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):