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ID: ALA3359690
Max Phase: Preclinical
Molecular Formula: C13H14N4O3
Molecular Weight: 274.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
Standard InChI: InChI=1S/C13H14N4O3/c1-9(18)15-12(13(19)16-20)10-3-5-11(6-4-10)17-8-2-7-14-17/h2-8,12,20H,1H3,(H,15,18)(H,16,19)
Standard InChI Key: MYWRQDNAPJWUSO-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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LAP M17 leucyl aminopeptidase (931 Activities)
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M1AAP Zinc aminopeptidase (902 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: 274.28 | Molecular Weight (Monoisotopic): 274.1066 | AlogP: 0.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 1.61 | CX LogP: -0.12 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -1.72 |
References
| 1. Mistry SN, Drinkwater N, Ruggeri C, Sivaraman KK, Loganathan S, Fletcher S, Drag M, Paiardini A, Avery VM, Scammells PJ, McGowan S.. (2014) Two-pronged attack: dual inhibition of Plasmodium falciparum M1 and M17 metalloaminopeptidases by a novel series of hydroxamic acid-based inhibitors., 57 (21): [PMID:25299353] [10.1021/jm501323a] |
Source
Source(1):