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ID: ALA3207745
Max Phase: Preclinical
Molecular Formula: C14H17N3O4
Molecular Weight: 291.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)CC(=O)N/N=C\c1ccccc1C(=O)O
Standard InChI: InChI=1S/C14H17N3O4/c1-9(2)16-12(18)7-13(19)17-15-8-10-5-3-4-6-11(10)14(20)21/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b15-8-
Standard InChI Key: CWGVVAHEGFXLKD-NVNXTCNLSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
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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: 291.31 | Molecular Weight (Monoisotopic): 291.1219 | AlogP: 0.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 1.17 | CX LogP: 0.85 | CX LogD: -2.54 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):