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ID: ALA4218826
Max Phase: Preclinical
Molecular Formula: C23H24Cl3NO3
Molecular Weight: 432.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
Standard InChI: InChI=1S/C23H23Cl2NO3.ClH/c24-19-2-1-3-20(25)17(19)6-4-16-5-7-18-21(14-16)29-15-23(18)9-12-26(13-10-23)11-8-22(27)28;/h1-7,14H,8-13,15H2,(H,27,28);1H/b6-4+;
Standard InChI Key: JBIYFAVZTBQJSB-CVDVRWGVSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-3 2543 Activities
Sphingosine 1-phosphate receptor Edg-1 5806 Activities
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Sphingosine 1-phosphate receptor Edg-8 813 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 432.35 | Molecular Weight (Monoisotopic): 431.1055 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.32 | CX Basic pKa: 9.42 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.07 |
References
| 1. Stoit AR, Lange JHM, Coolen HKAC, Rensink A, van den Hoogenband A, den Hartog AP, van Schaik S, Kruse CG.. (2018) Spiro-1-benzofuranpiperidinylalkanoic acids as a novel and selective sphingosine S1P5 receptor agonist chemotype., 28 (3): [PMID:29254642] [10.1016/j.bmcl.2017.12.018] |
Source
Source(1):