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ID: ALA3359689
Max Phase: Preclinical
Molecular Formula: C11H13ClN4O2
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC(C(=O)NO)c1ccc(-n2cccn2)cc1
Standard InChI: InChI=1S/C11H12N4O2.ClH/c12-10(11(16)14-17)8-2-4-9(5-3-8)15-7-1-6-13-15;/h1-7,10,17H,12H2,(H,14,16);1H
Standard InChI Key: POJCDCHYQLBLOH-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
Associated Targets(non-human)
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: 232.24 | Molecular Weight (Monoisotopic): 232.0960 | AlogP: 0.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 7.16 | CX LogP: -0.09 | CX LogD: -0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.53 | 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):