ID: ALA1933523
Chembl Id: CHEMBL1933523
PubChem CID: 57402113
Max Phase: Preclinical
Molecular Formula: C27H31FN4O
Molecular Weight: 446.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCCC(N2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1
Standard InChI: InChI=1S/C27H31FN4O/c1-2-30-12-5-6-21(16-30)31-13-11-27(17-31)18-32(25-8-4-3-7-22(25)27)26(33)24-15-19-14-20(28)9-10-23(19)29-24/h3-4,7-10,14-15,21,29H,2,5-6,11-13,16-18H2,1H3/t21?,27-/m0/s1
Standard InChI Key: IQJWKDBLIXZGGV-YQAGWJQESA-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: 446.57 | Molecular Weight (Monoisotopic): 446.2482 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.58 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.93 | CX Basic pKa: 9.16 | CX LogP: 3.67 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -1.05 |
| 1. Powell NA, Kohrt JT, Filipski KJ, Kaufman M, Sheehan D, Edmunds JE, Delaney A, Wang Y, Bourbonais F, Lee DY, Schwende F, Sun F, McConnell P, Catana C, Chen H, Ohren J, Perrin LA.. (2012) Novel and selective spiroindoline-based inhibitors of Sky kinase., 22 (1): [PMID:22119469] [10.1016/j.bmcl.2011.11.036] |
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