| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4161318
Max Phase: Preclinical
Molecular Formula: C23H17F4NO2S3
Molecular Weight: 511.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C23H17F4NO2S3/c24-18-4-1-3-15(11-18)8-9-28-33(29,30)19-13-16(12-17(14-19)23(25,26)27)20-6-7-22(32-20)21-5-2-10-31-21/h1-7,10-14,28H,8-9H2
Standard InChI Key: RBKQHDPHYQYDQR-UHFFFAOYSA-N
Associated Targets(Human)
Receptor protein-tyrosine kinase erbB-4 2748 Activities
3-phosphoinositide dependent protein kinase-1 3758 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-A receptor 3 1582 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Receptor protein-tyrosine kinase erbB-2 7851 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 511.59 | Molecular Weight (Monoisotopic): 511.0358 | AlogP: 6.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.85 | CX Basic pKa: | CX LogP: 6.68 | CX LogD: 6.68 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -1.73 |
References
| 1. Giordano A, Forte G, Massimo L, Riccio R, Bifulco G, Di Micco S.. (2018) Discovery of new erbB4 inhibitors: Repositioning an orphan chemical library by inverse virtual screening., 152 [PMID:29730188] [10.1016/j.ejmech.2018.04.018] |
Source
Source(1):