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ID: ALA3359700
Max Phase: Preclinical
Molecular Formula: C18H17N5O3
Molecular Weight: 351.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1
Standard InChI: InChI=1S/C18H17N5O3/c19-14-6-2-13(3-7-14)17(24)21-16(18(25)22-26)12-4-8-15(9-5-12)23-11-1-10-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)
Standard InChI Key: XHKYHEBAKPKAIX-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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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: 351.37 | Molecular Weight (Monoisotopic): 351.1331 | AlogP: 1.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 3.24 | CX LogP: 0.91 | CX LogD: 0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.31 | Np Likeness Score: -1.63 |
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):