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ID: ALA3190406
Max Phase: Preclinical
Molecular Formula: C12H9ClF3N3O
Molecular Weight: 303.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]nc(C(F)(F)F)c1/C=N/Cc1ccccc1Cl
Standard InChI: InChI=1S/C12H9ClF3N3O/c13-9-4-2-1-3-7(9)5-17-6-8-10(12(14,15)16)18-19-11(8)20/h1-4,6H,5H2,(H2,18,19,20)/b17-6+
Standard InChI Key: LELYTFZILZCEDG-UBKPWBPPSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 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: 303.67 | Molecular Weight (Monoisotopic): 303.0386 | AlogP: 3.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.27 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.34 | CX Basic pKa: 1.32 | CX LogP: 3.39 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):