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ID: ALA1400510
Max Phase: Preclinical
Molecular Formula: C12H10N2
Molecular Weight: 182.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=Nc2cccc3cccc(c23)N1
Standard InChI: InChI=1S/C12H10N2/c1-8-13-10-6-2-4-9-5-3-7-11(14-8)12(9)10/h2-7H,1H3,(H,13,14)
Standard InChI Key: HJXMORWPPSSVMF-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 182.23 | Molecular Weight (Monoisotopic): 182.0844 | AlogP: 3.32 | #Rotatable Bonds: 0 |
| Polar Surface Area: 24.39 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.48 | CX LogP: 2.29 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: -0.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):