ID: ALA3683685
Chembl Id: CHEMBL3683685
PubChem CID: 66581032
Max Phase: Preclinical
Molecular Formula: C25H30F3N5O4S
Molecular Weight: 553.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn([C@H]2CCCN(CCN3CC(F)(F)C3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C25H30F3N5O4S/c26-20-5-1-4-18-22-19(14-38(35,36)23(18)20)21(24(34)32-9-11-37-12-10-32)29-33(22)17-3-2-6-30(13-17)7-8-31-15-25(27,28)16-31/h1,4-5,17H,2-3,6-16H2/t17-/m0/s1
Standard InChI Key: YWWOQYKAYFXXAB-KRWDZBQOSA-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: 553.61 | Molecular Weight (Monoisotopic): 553.1971 | AlogP: 2.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 6.44 | CX LogP: 1.35 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.56 | Np Likeness Score: -1.35 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
