ID: ALA3359695
Chembl Id: CHEMBL3359695
PubChem CID: 118723779
Max Phase: Preclinical
Molecular Formula: C18H16N4O3
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1
Standard InChI: InChI=1S/C18H16N4O3/c23-17(14-5-2-1-3-6-14)20-16(18(24)21-25)13-7-9-15(10-8-13)22-12-4-11-19-22/h1-12,16,25H,(H,20,23)(H,21,24)
Standard InChI Key: LGMNTGBSDLNSAJ-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: 336.35 | Molecular Weight (Monoisotopic): 336.1222 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.68 | CX Basic pKa: 1.61 | CX LogP: 1.74 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -1.70 |
| 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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