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ID: ALA4588796
Max Phase: Preclinical
Molecular Formula: C23H21FN4O3S
Molecular Weight: 452.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12
Standard InChI: InChI=1S/C23H21FN4O3S/c1-30-9-10-31-19-5-3-2-4-15(19)21-22-16(8-11-32-22)23(28-27-21)26-18-7-6-14(12-17(18)24)13-20(25)29/h2-8,11-12H,9-10,13H2,1H3,(H2,25,29)(H,26,28)
Standard InChI Key: GWLCNGUGZNFYHI-UHFFFAOYSA-N
Associated Targets(non-human)
Solute carrier family 2, facilitated glucose transporter member 4 143 Activities
Mus musculus 284745 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: 452.51 | Molecular Weight (Monoisotopic): 452.1318 | AlogP: 4.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 0.83 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.72 |
References
| 1. Tsuji T, Yamaguchi M, Kuroyanagi J, Furuzono S, Konishi M, Terayama K, Tanaka J, Saito M, Kobayashi Y.. (2019) Discovery of novel pyridazine derivatives as glucose transporter type 4 (GLUT4) translocation activators., 29 (14): [PMID:31101471] [10.1016/j.bmcl.2019.05.013] |
Source
Source(1):