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ID: ALA2145255
Max Phase: Preclinical
Molecular Formula: C17H17ClN2
Molecular Weight: 284.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2ccc(Cl)cn2c1Cc1ccccc1
Standard InChI: InChI=1S/C17H17ClN2/c1-2-6-15-16(11-13-7-4-3-5-8-13)20-12-14(18)9-10-17(20)19-15/h3-5,7-10,12H,2,6,11H2,1H3
Standard InChI Key: YPIFJHNBKWFRML-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 284.79 | Molecular Weight (Monoisotopic): 284.1080 | AlogP: 4.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.24 | CX LogP: 4.50 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):