| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4112238
Max Phase: Preclinical
Molecular Formula: C27H30FN7O2
Molecular Weight: 503.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(F)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccc5nccn5c4)c3C2)C1
Standard InChI: InChI=1S/C27H30FN7O2/c1-37-24-6-2-5-22(28)20(24)16-33-11-3-4-19(15-33)30-27(36)35-12-9-23-21(17-35)26(32-31-23)18-7-8-25-29-10-13-34(25)14-18/h2,5-8,10,13-14,19H,3-4,9,11-12,15-17H2,1H3,(H,30,36)(H,31,32)/t19-/m1/s1
Standard InChI Key: UORAPWXLEFIQCN-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: 503.58 | Molecular Weight (Monoisotopic): 503.2445 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 6.74 | CX LogP: 2.08 | CX LogD: 1.99 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -2.18 |
References
| 1. (2016) Fused pyrazole derivatives as novel ERK inhibitors, |
Source
Source(1):