ID: ALA1824676
Chembl Id: CHEMBL1824676
PubChem CID: 25013393
Max Phase: Preclinical
Molecular Formula: C22H25N3O2S
Molecular Weight: 395.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cc(-c2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cs2)ccn1
Standard InChI: InChI=1S/C22H25N3O2S/c1-5-6-18-13-16(11-12-23-18)20-25-19(14-28-20)15-7-9-17(10-8-15)24-21(26)27-22(2,3)4/h7-14H,5-6H2,1-4H3,(H,24,26)
Standard InChI Key: ATBCYIUPIXGWGZ-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: 395.53 | Molecular Weight (Monoisotopic): 395.1667 | AlogP: 6.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 3.88 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.65 |
| 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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