ID: ALA3359687
Chembl Id: CHEMBL3359687
PubChem CID: 118723771
Max Phase: Preclinical
Molecular Formula: C11H12ClN3O2
Molecular Weight: 217.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC(C(=O)O)c1ccc(-n2cccn2)cc1
Standard InChI: InChI=1S/C11H11N3O2.ClH/c12-10(11(15)16)8-2-4-9(5-3-8)14-7-1-6-13-14;/h1-7,10H,12H2,(H,15,16);1H
Standard InChI Key: AMPPYVSYNCYQEV-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 217.23 | Molecular Weight (Monoisotopic): 217.0851 | AlogP: 0.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.14 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.19 | CX Basic pKa: 8.67 | CX LogP: -1.39 | CX LogD: -1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -1.68 |
| 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] |
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