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ID: ALA2145230
Max Phase: Preclinical
Molecular Formula: C21H19ClN4O2
Molecular Weight: 394.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c3c(=O)n(CC(=O)N(C)c4cc(Cl)ccc4C)ncc3c2c1
Standard InChI: InChI=1S/C21H19ClN4O2/c1-12-4-7-17-15(8-12)16-10-23-26(21(28)20(16)24-17)11-19(27)25(3)18-9-14(22)6-5-13(18)2/h4-10,24H,11H2,1-3H3
Standard InChI Key: BJWIVNFEZGNKIN-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 394.86 | Molecular Weight (Monoisotopic): 394.1197 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):