| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3401384
Max Phase: Preclinical
Molecular Formula: C31H36FN3O5
Molecular Weight: 549.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(N)=O)c3)c2)CC1
Standard InChI: InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)12-14-35(15-13-31)30(37)34-24-17-27(39-25-10-8-23(32)9-11-25)19-28(18-24)40-26-7-5-6-22(16-26)29(33)36/h5-11,16-19,21,38H,3-4,12-15,20H2,1-2H3,(H2,33,36)(H,34,37)
Standard InChI Key: XQIPJVCZJQBZLV-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: 549.64 | Molecular Weight (Monoisotopic): 549.2639 | AlogP: 6.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 114.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -0.99 |
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):