| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224339
Max Phase: Preclinical
Molecular Formula: C27H22Cl2F2N2O7
Molecular Weight: 595.38
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)Nc1c(F)cccc1F
Standard InChI: InChI=1S/C27H22Cl2F2N2O7/c28-17-3-1-4-18(29)16(17)12-38-15-9-7-14(8-10-15)11-21(27(36)37)32-25(34)23-24(40-13-39-23)26(35)33-22-19(30)5-2-6-20(22)31/h1-10,21,23-24H,11-13H2,(H,32,34)(H,33,35)(H,36,37)/t21-,23+,24+/m0/s1
Standard InChI Key: DYQOZATVQQMJJY-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: 595.38 | Molecular Weight (Monoisotopic): 594.0772 | AlogP: 4.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 123.19 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.04 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -0.73 |
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):