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ID: ALA3979729
Max Phase: Preclinical
Molecular Formula: C29H24ClNO4
Molecular Weight: 485.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN(CCc2ccccc2)C(=O)c2ccc(Oc3ccccc3Cl)cc2)cc1
Standard InChI: InChI=1S/C29H24ClNO4/c30-26-8-4-5-9-27(26)35-25-16-14-23(15-17-25)28(32)31(19-18-21-6-2-1-3-7-21)20-22-10-12-24(13-11-22)29(33)34/h1-17H,18-20H2,(H,33,34)
Standard InChI Key: MUHRSYPHUZBZJQ-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: 485.97 | Molecular Weight (Monoisotopic): 485.1394 | AlogP: 6.72 | #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: 6.77 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.99 |
References
| 1. (2016) Compounds, |
Source
Source(1):