| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276876
Max Phase: Preclinical
Molecular Formula: C24H30N4O6S2
Molecular Weight: 534.66
Associated Items:
Representations
Canonical SMILES: C[C@H]1SC(C)(C)[C@@H](C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)N1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C24H30N4O6S2/c1-16-28(36(33,34)18-12-8-5-9-13-18)20(24(2,3)35-16)21(29)27-19(22(30)31)15-26-23(32)25-14-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,27,29)(H,30,31)(H2,25,26,32)/t16-,19+,20-/m1/s1
Standard InChI Key: ZVQLKFJNEALOSW-LSTHTHJFSA-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: 534.66 | Molecular Weight (Monoisotopic): 534.1607 | AlogP: 1.99 | #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: 3.35 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: -1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -0.71 |
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):