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ID: ALA4226087
Max Phase: Preclinical
Molecular Formula: C27H35N3O2
Molecular Weight: 433.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(-c2ccc3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
Standard InChI: InChI=1S/C27H35N3O2/c1-2-3-4-5-6-7-9-20-11-13-21(14-12-20)22-15-16-24-25(18-22)29-27(28)30(26(24)31)19-23-10-8-17-32-23/h11-16,18,23H,2-10,17,19H2,1H3,(H2,28,29)
Standard InChI Key: SNEOTYPQBVLWFB-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: 433.60 | Molecular Weight (Monoisotopic): 433.2729 | AlogP: 5.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.80 | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.36 |
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):