| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114164
Max Phase: Preclinical
Molecular Formula: C27H31N7O
Molecular Weight: 469.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(CN2CCC[C@@H](NC(=O)N3CCc4[nH]nc(-c5ccncc5)c4C3)C2)c2ccccc21
Standard InChI: InChI=1S/C27H31N7O/c1-32-15-20(22-6-2-3-7-25(22)32)16-33-13-4-5-21(17-33)29-27(35)34-14-10-24-23(18-34)26(31-30-24)19-8-11-28-12-9-19/h2-3,6-9,11-12,15,21H,4-5,10,13-14,16-18H2,1H3,(H,29,35)(H,30,31)/t21-/m1/s1
Standard InChI Key: KICGGKSEMQYBFG-OAQYLSRUSA-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: 469.59 | Molecular Weight (Monoisotopic): 469.2590 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 8.12 | CX LogP: 2.41 | CX LogD: 1.61 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.85 |
References
| 1. (2016) Fused pyrazole derivatives as novel ERK inhibitors, |
Source
Source(1):