| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649149
Max Phase: Preclinical
Molecular Formula: C22H21N5O3S2
Molecular Weight: 467.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2ccnn2C)s1
Standard InChI: InChI=1S/C22H21N5O3S2/c1-26-19(14-15-23-26)20-12-13-21(31-20)32(29,30)27(2)18-10-8-17(9-11-18)25-22(28)24-16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,24,25,28)
Standard InChI Key: URQXSAGNGHPINO-UHFFFAOYSA-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: 467.58 | Molecular Weight (Monoisotopic): 467.1086 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 1.70 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.96 |
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):