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ID: ALA3985179
Max Phase: Preclinical
Molecular Formula: C25H24N2O5
Molecular Weight: 432.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Oc1ccc(C(=O)N(Cc2ccc(C(=O)O)cc2)CC2CC2)nc1
Standard InChI: InChI=1S/C25H24N2O5/c1-31-22-4-2-3-5-23(22)32-20-12-13-21(26-14-20)24(28)27(15-17-6-7-17)16-18-8-10-19(11-9-18)25(29)30/h2-5,8-14,17H,6-7,15-16H2,1H3,(H,29,30)
Standard InChI Key: AXNASFMPKJGIGO-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: 432.48 | Molecular Weight (Monoisotopic): 432.1685 | AlogP: 4.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.96 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 1.35 | CX LogP: 3.94 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.03 |
References
| 1. (2016) Compounds, |
Source
Source(1):