| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224184
Max Phase: Preclinical
Molecular Formula: C31H29Cl2N3O7
Molecular Weight: 626.49
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)NCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C31H29Cl2N3O7/c32-23-5-3-6-24(33)22(23)16-41-20-10-8-18(9-11-20)14-26(31(39)40)36-30(38)28-27(42-17-43-28)29(37)34-13-12-19-15-35-25-7-2-1-4-21(19)25/h1-11,15,26-28,35H,12-14,16-17H2,(H,34,37)(H,36,38)(H,39,40)/t26-,27+,28+/m0/s1
Standard InChI Key: WSLYGTJBLAWGMH-UPRLRBBYSA-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: 626.49 | Molecular Weight (Monoisotopic): 625.1383 | AlogP: 4.27 | #Rotatable Bonds: 12 |
| Polar Surface Area: 138.98 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 1.41 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -0.42 |
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):