ID: ALA4472657
Chembl Id: CHEMBL4472657
PubChem CID: 155535848
Max Phase: Preclinical
Molecular Formula: C18H17ClN4OS
Molecular Weight: 372.88
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CN(NC(=S)Nc2ccc(C#N)cc2)c2cc(Cl)ccc2O1
Standard InChI: InChI=1S/C18H17ClN4OS/c1-18(2)11-23(15-9-13(19)5-8-16(15)24-18)22-17(25)21-14-6-3-12(10-20)4-7-14/h3-9H,11H2,1-2H3,(H2,21,22,25)
Standard InChI Key: ZRDOIBMEHRKHHJ-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: 372.88 | Molecular Weight (Monoisotopic): 372.0812 | AlogP: 4.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.20 | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.46 |
| 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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