| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224183
Max Phase: Preclinical
Molecular Formula: C26H24Cl2N2O7S
Molecular Weight: 579.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCc1cccs1
Standard InChI: InChI=1S/C26H24Cl2N2O7S/c27-19-4-1-5-20(28)18(19)13-35-16-8-6-15(7-9-16)11-21(26(33)34)30-25(32)23-22(36-14-37-23)24(31)29-12-17-3-2-10-38-17/h1-10,21-23H,11-14H2,(H,29,31)(H,30,32)(H,33,34)/t21-,22+,23+/m0/s1
Standard InChI Key: QISZKMMCJDRPAF-YTFSRNRJSA-N
Associated Targets(Human)
Integrin alpha-4 295 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 579.46 | Molecular Weight (Monoisotopic): 578.0681 | AlogP: 3.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 123.19 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.32 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 0.92 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -0.98 |
References
| 1. Rehman A, Soni A, Naik K, Nair S, Palle VP, Dastidar S, Ray A, Alam MS, Salman M, Cliffe IA, Sattigeri V.. (2010) Synthesis and biological activity of N-substituted aminocarbonyl-1,3-dioxolanes as VLA-4 antagonists., 20 (18): [PMID:20705461] [10.1016/j.bmcl.2010.07.069] |
Source
Source(1):