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ID: ALA3144916
Max Phase: Preclinical
Molecular Formula: C14H13N3O
Molecular Weight: 239.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1
Standard InChI: InChI=1S/C14H13N3O/c1-9-8-10(2)15-13-12(9)14(18)17(16-13)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16)
Standard InChI Key: AIVMGHCZMXTOIM-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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Cellular tumor antigen p53 48468 Activities
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Neuropeptide S receptor 15785 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Muscleblind-like protein 1 34431 Activities
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Lysyl oxidase 75 Activities
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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)
Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 239.28 | Molecular Weight (Monoisotopic): 239.1059 | AlogP: 2.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.73 | CX Basic pKa: 5.40 | CX LogP: 3.51 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
| 2. 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] |
Source
Source(2):