| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576739
Max Phase: Preclinical
Molecular Formula: C28H31N3O2S
Molecular Weight: 473.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1(N)C2CC(CC2c2cccc(Nc3ccc(N)cc3)c2)C1Sc1ccccc1
Standard InChI: InChI=1S/C28H31N3O2S/c1-2-33-27(32)28(30)25-17-19(26(28)34-23-9-4-3-5-10-23)16-24(25)18-7-6-8-22(15-18)31-21-13-11-20(29)12-14-21/h3-15,19,24-26,31H,2,16-17,29-30H2,1H3
Standard InChI Key: UNERZHAOJDVDOW-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related C3 botulinum toxin substrate 1/T-lymphoma invasion and metastasis-inducing protein 1 10 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: 473.64 | Molecular Weight (Monoisotopic): 473.2137 | AlogP: 5.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.28 | CX LogP: 5.00 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -0.10 |
References
| 1. Ruffoni A, Ferri N, Pinto A, Pellegrino S, Contini A, Clerici F.. (2019) Identification of the first enantiopure Rac1-Tiam1 protein-protein interaction inhibitor and its optimized synthesis via phosphine free remote group directed hydroarylation., 10 (2): [PMID:30931091] [10.1039/C8MD00477C] |
Source
Source(1):