ID: ALA3115634
Chembl Id: CHEMBL3115634
PubChem CID: 44771350
Max Phase: Preclinical
Molecular Formula: C16H14N2OS
Molecular Weight: 282.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1
Standard InChI: InChI=1S/C16H14N2OS/c19-16(15-6-3-9-20-15)18-8-7-12-11-4-1-2-5-13(11)17-14(12)10-18/h1-6,9,17H,7-8,10H2
Standard InChI Key: FCKRXNJLULJESR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 282.37 | Molecular Weight (Monoisotopic): 282.0827 | AlogP: 3.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.56 |
| 1. Zheng C, Fang Y, Tong W, Li G, Wu H, Zhou W, Lin Q, Yang F, Yang Z, Wang P, Peng Y, Pang X, Yi Z, Luo J, Liu M, Chen Y.. (2014) Synthesis and biological evaluation of novel tetrahydro-β-carboline derivatives as antitumor growth and metastasis agents through inhibiting the transforming growth factor-β signaling pathway., 57 (3): [PMID:24417479] [10.1021/jm401117t] |
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