ID: ALA3683696
Chembl Id: CHEMBL3683696
PubChem CID: 66580994
Max Phase: Preclinical
Molecular Formula: C21H23F3N4O5S
Molecular Weight: 500.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn(C2CCCNC2)c2c1CS(=O)(=O)c1cc(OC(F)(F)F)ccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C21H23F3N4O5S/c22-21(23,24)33-14-3-4-15-17(10-14)34(30,31)12-16-18(20(29)27-6-8-32-9-7-27)26-28(19(15)16)13-2-1-5-25-11-13/h3-4,10,13,25H,1-2,5-9,11-12H2
Standard InChI Key: KBBDAACNLHFVGS-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: 500.50 | Molecular Weight (Monoisotopic): 500.1341 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.76 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.63 | CX LogP: 1.71 | CX LogD: -0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.69 | Np Likeness Score: -1.31 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
