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ID: ALA3189125
Max Phase: Preclinical
Molecular Formula: C19H16ClFN6
Molecular Weight: 382.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(NCc2ccc(Cl)cc2)c2c1nnn2Cc1ccc(F)cc1
Standard InChI: InChI=1S/C19H16ClFN6/c1-12-17-18(27(26-24-17)11-14-4-8-16(21)9-5-14)19(25-23-12)22-10-13-2-6-15(20)7-3-13/h2-9H,10-11H2,1H3,(H,22,25)
Standard InChI Key: HXKXIKGYEYXMKY-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
Galactocerebrosidase 1984 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: 382.83 | Molecular Weight (Monoisotopic): 382.1109 | AlogP: 3.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.82 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):