| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224420
Max Phase: Preclinical
Molecular Formula: C35H36Cl2N4O7
Molecular Weight: 695.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)n(Cc2ccccc2)n1
Standard InChI: InChI=1S/C35H36Cl2N4O7/c1-35(2,3)28-17-29(41(40-28)18-22-8-5-4-6-9-22)39-33(43)31-30(47-20-48-31)32(42)38-27(34(44)45)16-21-12-14-23(15-13-21)46-19-24-25(36)10-7-11-26(24)37/h4-15,17,27,30-31H,16,18-20H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)/t27-,30+,31+/m0/s1
Standard InChI Key: VOYBRZYJCDABSR-LXLYTFERSA-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: 695.60 | Molecular Weight (Monoisotopic): 694.1961 | AlogP: 5.61 | #Rotatable Bonds: 12 |
| Polar Surface Area: 141.01 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.17 | CX Basic pKa: 2.33 | CX LogP: 6.57 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.17 | Np Likeness Score: -0.97 |
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):