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ID: ALA4238380
Max Phase: Preclinical
Molecular Formula: C18H15N3O2
Molecular Weight: 305.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc3c(=O)n(-c4ccccc4)[nH]c3n2)c(C)o1
Standard InChI: InChI=1S/C18H15N3O2/c1-11-10-15(12(2)23-11)16-9-8-14-17(19-16)20-21(18(14)22)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,20)
Standard InChI Key: BHJCGOXOUGUHEX-UHFFFAOYSA-N
Associated Targets(Human)
Lysyl oxidase 75 Activities
Lysyl oxidase homolog 2 834 Activities
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Lysyl oxidase homolog 3 44 Activities
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Lysyl oxidase homolog 4 29 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 305.34 | Molecular Weight (Monoisotopic): 305.1164 | AlogP: 3.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: 2.26 | CX LogP: 4.43 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.03 |
References
| 1. Hajdú I, Kardos J, Major B, Fabó G, Lőrincz Z, Cseh S, Dormán G.. (2018) Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited., 28 (18): [PMID:30098867] [10.1016/j.bmcl.2018.07.001] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):