ID: ALA3683683
Chembl Id: CHEMBL3683683
PubChem CID: 66580637
Max Phase: Preclinical
Molecular Formula: C29H32N4O5S
Molecular Weight: 548.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn(-c2ccc(C3(CN4CCOCC4)CC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C29H32N4O5S/c34-28(32-13-17-38-18-14-32)26-24-19-39(35,36)25-4-2-1-3-23(25)27(24)33(30-26)22-7-5-21(6-8-22)29(9-10-29)20-31-11-15-37-16-12-31/h1-8H,9-20H2
Standard InChI Key: FJLPTFADSJAOAV-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: 548.67 | Molecular Weight (Monoisotopic): 548.2093 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 7.40 | CX LogP: 2.13 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.48 | Np Likeness Score: -1.27 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
