ID: ALA3719254
Max Phase: Preclinical
Molecular Formula: C20H18ClNO5
Molecular Weight: 387.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC(=O)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
Standard InChI: InChI=1S/C20H18ClNO5/c1-27-18(24)9-17(23)22-20(19(25)26)10-14-3-2-13(8-15(14)11-20)12-4-6-16(21)7-5-12/h2-8H,9-11H2,1H3,(H,22,23)(H,25,26)
Standard InChI Key: CPAGCMZOWOMHJA-UHFFFAOYSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 387.82 | Molecular Weight (Monoisotopic): 387.0874 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.38 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):