| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4634420
Max Phase: Preclinical
Molecular Formula: C34H48N2O7
Molecular Weight: 596.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
Standard InChI: InChI=1S/C34H48N2O7/c1-7-21(3)33(39)43-30-15-20(2)14-24-10-8-22(4)27(32(24)30)12-11-26-17-25(18-31(38)35-5)36(34(40)42-26)19-23-9-13-28(37)29(16-23)41-6/h8-10,13-14,16,20-22,25-27,30,32,37H,7,11-12,15,17-19H2,1-6H3,(H,35,38)/t20-,21-,22-,25+,26+,27-,30?,32-/m0/s1
Standard InChI Key: XGCZRGJUCNQVCO-KQFRZQFWSA-N
Associated Targets(Human)
Integrin alpha-L/beta-2 (LFA-1) 51 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 596.77 | Molecular Weight (Monoisotopic): 596.3462 | AlogP: 5.76 | #Rotatable Bonds: 11 |
| Polar Surface Area: 114.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.31 | Np Likeness Score: 0.93 |
References
| 1. Zheng Y, Leftheris K.. (2020) Insights into Protein-Ligand Interactions in Integrin Complexes: Advances in Structure Determinations., 63 (11): [PMID:31999923] [10.1021/acs.jmedchem.9b01869] |
Source
Source(1):