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ID: ALA1381879
Max Phase: Preclinical
Molecular Formula: C20H20N2O3
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OC(C)C)cc1
Standard InChI: InChI=1S/C20H20N2O3/c1-13(2)24-17-11-9-16(10-12-17)21-20(23)18-14(3)25-22-19(18)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,21,23)
Standard InChI Key: RZCQVKVNUWCYGE-UHFFFAOYSA-N
Associated Targets(Human)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Gata4 GATA4/NKX2-5 (19 Activities)
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Gata4 GATA4/NKX2-5 (206 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: 336.39 | Molecular Weight (Monoisotopic): 336.1474 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
| 2. Välimäki MJ, Tölli MA, Kinnunen SM, Aro J, Serpi R, Pohjolainen L, Talman V, Poso A, Ruskoaho HJ.. (2017) Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5., 60 (18): [PMID:28858485] [10.1021/acs.jmedchem.7b00816] |
Source
Source(2):