ID: ALA1824674
Chembl Id: CHEMBL1824674
PubChem CID: 25013557
Max Phase: Preclinical
Molecular Formula: C21H19N3O2S3
Molecular Weight: 441.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)cs2)ccn1
Standard InChI: InChI=1S/C21H19N3O2S3/c1-2-4-18-13-16(10-11-22-18)21-23-19(14-28-21)15-6-8-17(9-7-15)24-29(25,26)20-5-3-12-27-20/h3,5-14,24H,2,4H2,1H3
Standard InChI Key: ZCGDBTRLAJNWHJ-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: 441.60 | Molecular Weight (Monoisotopic): 441.0639 | AlogP: 5.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.95 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.21 | CX Basic pKa: 3.88 | CX LogP: 5.18 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -2.23 |
| 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] |
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