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ID: ALA4228400
Max Phase: Preclinical
Molecular Formula: C24H22N4O2
Molecular Weight: 398.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(-c3ccccc3)cc(-c3ccncc3)c2c(=O)n1CC1CCCO1
Standard InChI: InChI=1S/C24H22N4O2/c25-24-27-21-14-18(16-5-2-1-3-6-16)13-20(17-8-10-26-11-9-17)22(21)23(29)28(24)15-19-7-4-12-30-19/h1-3,5-6,8-11,13-14,19H,4,7,12,15H2,(H2,25,27)
Standard InChI Key: XDELNVNPKHUFGK-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Associated Targets(non-human)
Plasmepsin 1 207 Activities
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Plasmepsin 4 112 Activities
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Plasmepsin 2 774 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: 398.47 | Molecular Weight (Monoisotopic): 398.1743 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.57 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.57 |
References
| 1. Rasina D, Stakanovs G, Borysov OV, Pantelejevs T, Bobrovs R, Kanepe-Lapsa I, Tars K, Jaudzems K, Jirgensons A.. (2018) 2-Aminoquinazolin-4(3H)-one based plasmepsin inhibitors with improved hydrophilicity and selectivity., 26 (9): [PMID:29636223] [10.1016/j.bmc.2018.04.012] |
Source
Source(1):