| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224419
Max Phase: Preclinical
Molecular Formula: C26H21Cl4N3O7
Molecular Weight: 629.28
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(Cl)cncc1Cl
Standard InChI: InChI=1S/C26H21Cl4N3O7/c27-16-2-1-3-17(28)15(16)11-38-14-6-4-13(5-7-14)8-20(26(36)37)32-24(34)22-23(40-12-39-22)25(35)33-21-18(29)9-31-10-19(21)30/h1-7,9-10,20,22-23H,8,11-12H2,(H,32,34)(H,36,37)(H,31,33,35)/t20-,22+,23+/m0/s1
Standard InChI Key: OIQZAMZTLHTQQB-MDNUFGMLSA-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: 629.28 | Molecular Weight (Monoisotopic): 627.0134 | AlogP: 4.77 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.08 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.06 | CX Basic pKa: 2.29 | CX LogP: 4.36 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -0.59 |
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):