| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224117
Max Phase: Preclinical
Molecular Formula: C28H23Cl2N3O7S
Molecular Weight: 616.48
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)Nc1nc2ccccc2s1
Standard InChI: InChI=1S/C28H23Cl2N3O7S/c29-18-4-3-5-19(30)17(18)13-38-16-10-8-15(9-11-16)12-21(27(36)37)31-25(34)23-24(40-14-39-23)26(35)33-28-32-20-6-1-2-7-22(20)41-28/h1-11,21,23-24H,12-14H2,(H,31,34)(H,36,37)(H,32,33,35)/t21-,23+,24+/m0/s1
Standard InChI Key: NXXULCNLVLCQMW-QPTUXGOLSA-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: 616.48 | Molecular Weight (Monoisotopic): 615.0634 | AlogP: 4.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.08 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 1.99 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -1.08 |
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):