| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3401381
Max Phase: Preclinical
Molecular Formula: C31H37FN2O6S
Molecular Weight: 584.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)CC1
Standard InChI: InChI=1S/C31H37FN2O6S/c1-4-22(5-2)21-31(36)14-16-34(17-15-31)30(35)33-24-18-27(39-25-8-6-23(32)7-9-25)20-28(19-24)40-26-10-12-29(13-11-26)41(3,37)38/h6-13,18-20,22,36H,4-5,14-17,21H2,1-3H3,(H,33,35)
Standard InChI Key: SBXWRRBHODFQNS-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-5 1593 Activities
Lysophosphatidic acid receptor Edg-2 779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sphingosine 1-phosphate receptor Edg-3 2543 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysophosphatidic acid receptor Edg-4 418 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 584.71 | Molecular Weight (Monoisotopic): 584.2356 | AlogP: 7.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 105.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -1.01 |
References
| 1. Kusumi K, Shinozaki K, Kanaji T, Kurata H, Naganawa A, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Seko T.. (2015) Discovery of novel S1P2 antagonists. Part 1: discovery of 1,3-bis(aryloxy)benzene derivatives., 25 (7): [PMID:25746814] [10.1016/j.bmcl.2015.02.029] |
Source
Source(1):