ID: ALA3683691
Chembl Id: CHEMBL3683691
PubChem CID: 66580800
Max Phase: Preclinical
Molecular Formula: C22H22N4O4S
Molecular Weight: 438.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1
Standard InChI: InChI=1S/C22H22N4O4S/c23-13-15-5-7-16(8-6-15)26-21-17-3-1-2-4-19(17)31(28,29)14-18(21)20(24-26)22(27)25-9-11-30-12-10-25/h1-8H,9-14,23H2
Standard InChI Key: JIFVVFLJYNJCGH-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: 438.51 | Molecular Weight (Monoisotopic): 438.1362 | AlogP: 1.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.52 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.47 | CX Basic pKa: 9.32 | CX LogP: 0.96 | CX LogD: -0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.52 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
