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ID: ALA1730473
Max Phase: Preclinical
Molecular Formula: C22H29ClN2O3
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(COc1ccccc1Cc1ccccc1)NCCCN1CCOCC1
Standard InChI: InChI=1S/C22H28N2O3.ClH/c25-22(23-11-6-12-24-13-15-26-16-14-24)18-27-21-10-5-4-9-20(21)17-19-7-2-1-3-8-19;/h1-5,7-10H,6,11-18H2,(H,23,25);1H
Standard InChI Key: YJBWYXKKEBEOLN-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Salmon testes DNA 254 Activities
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ORF 73 309 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: 368.48 | Molecular Weight (Monoisotopic): 368.2100 | AlogP: 2.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.00 | CX LogP: 2.66 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):