| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4436882
Max Phase: Preclinical
Molecular Formula: C32H38N4O3S
Molecular Weight: 558.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N[C@H]2CC[C@H](NC3/C(=C\c4ccccc4)C(=O)c4ccccc43)CC2)N1
Standard InChI: InChI=1S/C32H38N4O3S/c37-28(13-7-6-12-27-30-26(19-40-27)35-32(39)36-30)33-21-14-16-22(17-15-21)34-29-23-10-4-5-11-24(23)31(38)25(29)18-20-8-2-1-3-9-20/h1-5,8-11,18,21-22,26-27,29-30,34H,6-7,12-17,19H2,(H,33,37)(H2,35,36,39)/b25-18+/t21-,22-,26-,27-,29?,30-/m0/s1
Standard InChI Key: DTTIHKPWURXLQS-FWFCTUBISA-N
Associated Targets(non-human)
Dual specificity protein phosphatase 45 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: 558.75 | Molecular Weight (Monoisotopic): 558.2665 | AlogP: 4.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 8.00 | CX LogP: 3.81 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.41 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):