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ID: ALA4102758
Max Phase: Preclinical
Molecular Formula: C21H18ClN3O2S
Molecular Weight: 411.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)N(C1=NC(C)CS1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H18ClN3O2S/c1-13-12-28-21(23-13)25(17-10-8-16(22)9-11-17)20(26)18-14(2)27-24-19(18)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
Standard InChI Key: GKELNWVZTJUVJN-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 GATA4/NKX2-5 (19 Activities)
Gata4 GATA4/NKX2-5 (206 Activities)
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Nkx2-5 Homeobox protein Nkx-2.5 (120 Activities)
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Gata4 Transcription factor GATA-4 (136 Activities)
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COS-1 (266 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: 411.91 | Molecular Weight (Monoisotopic): 411.0808 | AlogP: 5.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.12 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.25 |
References
| 1. 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] |
| 2. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J.. (2019) Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators., 62 (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086] |
Source
Source(1):