| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266675
Max Phase: Preclinical
Molecular Formula: C21H24N4O6S2
Molecular Weight: 492.58
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CSCN1S(=O)(=O)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C21H24N4O6S2/c26-19(18-13-32-14-25(18)33(30,31)16-9-5-2-6-10-16)24-17(20(27)28)12-23-21(29)22-11-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,24,26)(H,27,28)(H2,22,23,29)/t17-,18-/m0/s1
Standard InChI Key: URLNLDYQABPXQL-ROUUACIJSA-N
Associated Targets(Human)
Integrin alpha2/beta1 69 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 492.58 | Molecular Weight (Monoisotopic): 492.1137 | AlogP: 0.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 144.91 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.19 | CX Basic pKa: | CX LogP: 0.73 | CX LogD: -2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.30 |
References
| 1. Kashif Khan R, Meanwell NA, Hager HH.. (2022) Pseudoprolines as stereoelectronically tunable proline isosteres., 75 [PMID:36096342] [10.1016/j.bmcl.2022.128983] |
Source
Source(1):