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ID: ALA4210576
Max Phase: Preclinical
Molecular Formula: C22H24Cl3NO4
Molecular Weight: 436.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3Cl)ccc12
Standard InChI: InChI=1S/C22H23Cl2NO4.ClH/c23-18-3-1-2-15(21(18)24)13-28-16-4-5-17-19(12-16)29-14-22(17)7-10-25(11-8-22)9-6-20(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H
Standard InChI Key: ICASHIUFLPHUSZ-UHFFFAOYSA-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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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: 436.33 | Molecular Weight (Monoisotopic): 435.1004 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.00 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 9.38 | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.46 |
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):