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ID: ALA1728420
Max Phase: Preclinical
Molecular Formula: C14H14FN3O3
Molecular Weight: 291.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(NC(=O)C2CCC2C(=O)O)c2c(F)cccc21
Standard InChI: InChI=1S/C14H14FN3O3/c1-18-10-4-2-3-9(15)11(10)12(17-18)16-13(19)7-5-6-8(7)14(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,16,17,19)
Standard InChI Key: DLVPXUXEQMYGMP-UHFFFAOYSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
Chromobox protein homolog 1 92434 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: 291.28 | Molecular Weight (Monoisotopic): 291.1019 | AlogP: 1.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 0.22 | CX LogP: 1.84 | CX LogD: -1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):