| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224185
Max Phase: Preclinical
Molecular Formula: C29H26Cl2N2O9
Molecular Weight: 617.44
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)NCc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C29H26Cl2N2O9/c30-20-2-1-3-21(31)19(20)13-38-18-7-4-16(5-8-18)10-22(29(36)37)33-28(35)26-25(41-15-42-26)27(34)32-12-17-6-9-23-24(11-17)40-14-39-23/h1-9,11,22,25-26H,10,12-15H2,(H,32,34)(H,33,35)(H,36,37)/t22-,25+,26+/m0/s1
Standard InChI Key: JTASSQLBLFQSDP-HDYLNDSGSA-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: 617.44 | Molecular Weight (Monoisotopic): 616.1015 | AlogP: 3.47 | #Rotatable Bonds: 11 |
| Polar Surface Area: 141.65 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.38 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: -0.46 |
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):