| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267020
Max Phase: Preclinical
Molecular Formula: C23H25ClN2O5S
Molecular Weight: 476.98
Associated Items:
Representations
Canonical SMILES: CC1=C(NC(=O)OC(C)c2ccccc2Cl)C(c2ccc(CSCCC(=O)O)cc2)ON1
Standard InChI: InChI=1S/C23H25ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15,22,26H,11-13H2,1-2H3,(H,25,29)(H,27,28)
Standard InChI Key: CTJAHKXIOWCYMK-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-2 779 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 476.98 | Molecular Weight (Monoisotopic): 476.1173 | AlogP: 5.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.89 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.34 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.75 |
References
| 1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B.. (2021) Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development., 222 [PMID:34126459] [10.1016/j.ejmech.2021.113574] |
Source
Source(1):