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ID: ALA4226891
Max Phase: Preclinical
Molecular Formula: C32H27N3O4
Molecular Weight: 517.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
Standard InChI: InChI=1S/C32H27N3O4/c33-32-34-27-18-24(20-7-3-1-4-8-20)17-26(21-11-13-23(14-12-21)31(37)38)29(27)30(36)35(32)19-25-15-16-28(39-25)22-9-5-2-6-10-22/h1-14,17-18,25,28H,15-16,19H2,(H2,33,34)(H,37,38)/t25-,28+/m0/s1
Standard InChI Key: IBSOPQYKTQLOPF-LBNVMWSVSA-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: 517.59 | Molecular Weight (Monoisotopic): 517.2002 | AlogP: 5.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.44 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.03 | CX Basic pKa: 2.45 | CX LogP: 5.73 | CX LogD: 2.73 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.03 |
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):