ID: ALA1824672
Chembl Id: CHEMBL1824672
PubChem CID: 25012897
Max Phase: Preclinical
Molecular Formula: C19H19N3OS
Molecular Weight: 337.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cc(-c2nc(-c3ccc(NC(C)=O)cc3)cs2)ccn1
Standard InChI: InChI=1S/C19H19N3OS/c1-3-4-17-11-15(9-10-20-17)19-22-18(12-24-19)14-5-7-16(8-6-14)21-13(2)23/h5-12H,3-4H2,1-2H3,(H,21,23)
Standard InChI Key: LZVRJUVBTQEBPU-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: 337.45 | Molecular Weight (Monoisotopic): 337.1249 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.88 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.78 |
| 1. Kamisuki S, Shirakawa T, Kugimiya A, Abu-Elheiga L, Choo HY, Yamada K, Shimogawa H, Wakil SJ, Uesugi M.. (2011) Synthesis and evaluation of diarylthiazole derivatives that inhibit activation of sterol regulatory element-binding proteins., 54 (13): [PMID:21561152] [10.1021/jm200304y] |
Source(1):
