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ID: ALA3764953
Max Phase: Preclinical
Molecular Formula: C22H25N3O2
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1CC[C@@H](Cn2c(N)nc3cc(-c4ccccc4)ccc3c2=O)O1
Standard InChI: InChI=1S/C22H25N3O2/c1-14(2)20-11-9-17(27-20)13-25-21(26)18-10-8-16(12-19(18)24-22(25)23)15-6-4-3-5-7-15/h3-8,10,12,14,17,20H,9,11,13H2,1-2H3,(H2,23,24)/t17-,20+/m0/s1
Standard InChI Key: SVSLBCXWKJJSEH-FXAWDEMLSA-N
Associated Targets(Human)
CTSD Tchem Cathepsin D (3201 Activities)
Associated Targets(non-human)
PMII Plasmepsin 2 (774 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PMI Plasmepsin 1 (207 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: 363.46 | Molecular Weight (Monoisotopic): 363.1947 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| 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: 5.49 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: 0.08 |
References
| 1. Rasina D, Otikovs M, Leitans J, Recacha R, Borysov OV, Kanepe-Lapsa I, Domraceva I, Pantelejevs T, Tars K, Blackman MJ, Jaudzems K, Jirgensons A.. (2016) Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV., 59 (1): [PMID:26670264] [10.1021/acs.jmedchem.5b01558] |
Source
Source(1):