ID: ALA4285071
Chembl Id: CHEMBL4285071
PubChem CID: 145992604
Max Phase: Preclinical
Molecular Formula: C22H15ClO3
Molecular Weight: 362.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1
Standard InChI: InChI=1S/C22H15ClO3/c23-21-7-2-1-6-20(21)18-5-3-4-17(14-18)15-26-19-11-8-16(9-12-19)10-13-22(24)25/h1-9,11-12,14H,15H2,(H,24,25)
Standard InChI Key: JZAKMPLKYUFCQQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 362.81 | Molecular Weight (Monoisotopic): 362.0710 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.53 | CX Basic pKa: ┄ | CX LogP: 5.97 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.53 |
| 1. Jiang XW, Jiang BE, Liu H, Liu ZT, Hu LL, Liu M, Lu W, Zhang HK.. (2018) Design, synthesis, and biological evaluations of phenylpropiolic acid derivatives as novel GPR40 agonists., 158 [PMID:30212763] [10.1016/j.ejmech.2018.08.075] |
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