ID: ALA4551549
Chembl Id: CHEMBL4551549
PubChem CID: 155554875
Max Phase: Preclinical
Molecular Formula: C17H17Cl2N3OS
Molecular Weight: 382.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CN(NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1
Standard InChI: InChI=1S/C17H17Cl2N3OS/c1-17(2)10-22(14-9-12(19)5-8-15(14)23-17)21-16(24)20-13-6-3-11(18)4-7-13/h3-9H,10H2,1-2H3,(H2,20,21,24)
Standard InChI Key: XOEIRACJPDFGRI-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: Unknown | 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: 382.32 | Molecular Weight (Monoisotopic): 381.0469 | AlogP: 4.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.20 | CX Basic pKa: ┄ | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.13 |
| 1. Pirotte B, Florence X, Goffin E, Lebrun P.. (2019) 2,2-Dimethyl-3,4-dihydro-2H-1,4-benzoxazines as isosteres of 2,2-dimethylchromans acting as inhibitors of insulin release and vascular smooth muscle relaxants., 10 (3): [PMID:31015906] [10.1039/C8MD00593A] |
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