ID: ALA3359686
Chembl Id: CHEMBL3359686
PubChem CID: 118723770
Max Phase: Preclinical
Molecular Formula: C16H19N3O4
Molecular Weight: 317.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1
Standard InChI: InChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)18-13(14(20)21)11-5-7-12(8-6-11)19-10-4-9-17-19/h4-10,13H,1-3H3,(H,18,22)(H,20,21)
Standard InChI Key: UOWNCPKDJJHRRJ-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 317.35 | Molecular Weight (Monoisotopic): 317.1376 | AlogP: 2.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.45 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.66 | CX Basic pKa: 1.61 | CX LogP: 2.37 | CX LogD: -0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -1.76 |
| 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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