| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645996
Max Phase: Preclinical
Molecular Formula: C23H28N4O6S2
Molecular Weight: 520.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)NC(CNC(=O)NCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C23H28N4O6S2/c1-23(2)19(27(15-34-23)35(32,33)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(31)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,31)/t18?,19-/m1/s1
Standard InChI Key: XKLHCUGVLCGKKX-MUMRKEEXSA-N
Associated Targets(Human)
Integrin alpha2/beta1 69 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: 520.63 | Molecular Weight (Monoisotopic): 520.1450 | AlogP: 1.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 144.91 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: -2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.85 |
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):