ID: ALA4584444
Chembl Id: CHEMBL4584444
PubChem CID: 155566409
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O2
Molecular Weight: 356.81
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CN(NC(=O)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1
Standard InChI: InChI=1S/C18H17ClN4O2/c1-18(2)11-23(15-9-13(19)6-7-16(15)25-18)22-17(24)21-14-5-3-4-12(8-14)10-20/h3-9H,11H2,1-2H3,(H2,21,22,24)
Standard InChI Key: ZTTFBTLUIYULQB-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: 356.81 | Molecular Weight (Monoisotopic): 356.1040 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.47 | CX Basic pKa: ┄ | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.45 |
| 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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