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ID: ALA417982
Max Phase: Preclinical
Molecular Formula: C12H10N2O
Molecular Weight: 198.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1cc2c3ccccc3nc-2c[nH]1
Standard InChI: InChI=1S/C12H10N2O/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13-8/h1-6,13,15H,7H2
Standard InChI Key: MRZIXPOFRWIKDR-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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HL-60 (67320 Activities)
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A498 (42825 Activities)
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COLO 205 (50209 Activities)
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SK-OV-3 (52876 Activities)
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Detroit 551 (346 Activities)
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Associated Targets(non-human)
Gabrp GABA-A receptor; anion channel (5731 Activities)
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FTL Ferritin light chain (43324 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: 198.22 | Molecular Weight (Monoisotopic): 198.0793 | AlogP: 2.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 4.16 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -0.23 |
References
| 1. Cain M, Weber RW, Guzman F, Cook JM, Barker SA, Rice KC, Crawley JN, Paul SM, Skolnick P.. (1982) Beta-carbolines: synthesis and neurochemical and pharmacological actions on brain benzodiazepine receptors., 25 (9): [PMID:6127411] [10.1021/jm00351a015] |
| 2. Guzman F, Cain M, Larscheid P, Hagen T, Cook JM, Schweri M, Skolnick P, Paul SM.. (1984) Biomimetic approach to potential benzodiazepine receptor agonists and antagonists., 27 (5): [PMID:6325688] [10.1021/jm00371a002] |
| 3. Hagen TJ, Skolnick P, Cook JM.. (1987) Synthesis of 6-substituted beta-carbolines that behave as benzodiazepine receptor antagonists or inverse agonists., 30 (4): [PMID:3031296] [10.1021/jm00387a033] |
| 4. PubChem BioAssay data set, |
| 5. Chen YF, Lin YC, Chen JP, Chan HC, Hsu MH, Lin HY, Kuo SC, Huang LJ.. (2015) Synthesis and biological evaluation of novel 3,9-substituted β-carboline derivatives as anticancer agents., 25 (18): [PMID:26235951] [10.1016/j.bmcl.2015.07.058] |
Source
Source(2):