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ID: ALA2144102
Max Phase: Preclinical
Molecular Formula: C19H25F3N2O3
Molecular Weight: 272.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ncn(CCc2ccccc2OC)c1C(C)C.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H24N2O.C2HF3O2/c1-5-15-17(13(2)3)19(12-18-15)11-10-14-8-6-7-9-16(14)20-4;3-2(4,5)1(6)7/h6-9,12-13H,5,10-11H2,1-4H3;(H,6,7)
Standard InChI Key: QQPVXYXYIITWIX-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Aberrant vpr protein 14595 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: 272.39 | Molecular Weight (Monoisotopic): 272.1889 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 3.85 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):