| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3401380
Max Phase: Preclinical
Molecular Formula: C31H34FN3O4
Molecular Weight: 531.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1
Standard InChI: InChI=1S/C31H34FN3O4/c1-3-22(4-2)20-31(37)13-15-35(16-14-31)30(36)34-25-17-28(38-26-9-5-23(21-33)6-10-26)19-29(18-25)39-27-11-7-24(32)8-12-27/h5-12,17-19,22,37H,3-4,13-16,20H2,1-2H3,(H,34,36)
Standard InChI Key: UHMGNZAQAHNGRE-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: 531.63 | Molecular Weight (Monoisotopic): 531.2533 | AlogP: 7.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -1.03 |
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):