ID: ALA1224422
Chembl Id: CHEMBL1224422
PubChem CID: 49866111
Max Phase: Preclinical
Molecular Formula: C25H26Cl2N2O8
Molecular Weight: 553.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)N1CCOCC1
Standard InChI: InChI=1S/C25H26Cl2N2O8/c26-18-2-1-3-19(27)17(18)13-35-16-6-4-15(5-7-16)12-20(25(32)33)28-23(30)21-22(37-14-36-21)24(31)29-8-10-34-11-9-29/h1-7,20-22H,8-14H2,(H,28,30)(H,32,33)/t20-,21+,22+/m0/s1
Standard InChI Key: OTWJLJYWUZTQLW-BHDDXSALSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 553.40 | Molecular Weight (Monoisotopic): 552.1066 | AlogP: 2.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.63 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: -0.74 |
| 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] |
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