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ID: ALA3971670
Max Phase: Preclinical
Molecular Formula: C30H27NO4
Molecular Weight: 465.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Oc1ccc(C(=O)N(CCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C30H27NO4/c1-22-7-5-6-10-28(22)35-27-17-15-25(16-18-27)29(32)31(20-19-23-8-3-2-4-9-23)21-24-11-13-26(14-12-24)30(33)34/h2-18H,19-21H2,1H3,(H,33,34)
Standard InChI Key: FRPHXCIHOZPOPE-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor 5 213 Activities
Lysophosphatidic acid receptor Edg-2 779 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: 465.55 | Molecular Weight (Monoisotopic): 465.1940 | AlogP: 6.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 6.68 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.91 |
References
| 1. (2016) Compounds, |
Source
Source(1):