| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114639
Max Phase: Preclinical
Molecular Formula: C24H27FN6O
Molecular Weight: 434.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)N1CCc2[nH]nc(-c3ccncc3)c2C1
Standard InChI: InChI=1S/C24H27FN6O/c25-21-6-2-1-4-18(21)14-30-12-3-5-19(15-30)27-24(32)31-13-9-22-20(16-31)23(29-28-22)17-7-10-26-11-8-17/h1-2,4,6-8,10-11,19H,3,5,9,12-16H2,(H,27,32)(H,28,29)/t19-/m1/s1
Standard InChI Key: BVHFRXOVGUDMBM-LJQANCHMSA-N
Associated Targets(non-human)
MAP kinase ERK2 650 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 434.52 | Molecular Weight (Monoisotopic): 434.2230 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 7.10 | CX LogP: 2.23 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -2.26 |
References
| 1. (2016) Fused pyrazole derivatives as novel ERK inhibitors, |
Source
Source(1):