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ID: ALA4228456
Max Phase: Preclinical
Molecular Formula: C24H29N3O2
Molecular Weight: 391.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(-c2ccc3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
Standard InChI: InChI=1S/C24H29N3O2/c1-2-3-4-6-17-8-10-18(11-9-17)19-12-13-21-22(15-19)26-24(25)27(23(21)28)16-20-7-5-14-29-20/h8-13,15,20H,2-7,14,16H2,1H3,(H2,25,26)
Standard InChI Key: ZHLPFTVHHADULF-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: 391.52 | Molecular Weight (Monoisotopic): 391.2260 | AlogP: 4.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 5.08 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -0.43 |
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):