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ID: ALA4460198
Max Phase: Preclinical
Molecular Formula: C15H17N3O3S
Molecular Weight: 319.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C15H17N3O3S/c1-3-17(4-2)13-7-5-12(6-8-13)16-15(19)11-9-14(18(20)21)22-10-11/h5-10H,3-4H2,1-2H3,(H,16,19)
Standard InChI Key: ZBIXVVZVDDZSBY-UHFFFAOYSA-N
Associated Targets(non-human)
Gata4 GATA4/NKX2-5 (206 Activities)
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: Unknown | 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: 319.39 | Molecular Weight (Monoisotopic): 319.0991 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 5.43 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -2.20 |
References
| 1. 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):