| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3926157
Max Phase: Preclinical
Molecular Formula: C28H30FN5O2
Molecular Weight: 487.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC1(Cc2ccccc2F)CCCN(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
Standard InChI: InChI=1S/C28H30FN5O2/c1-19-14-20(10-12-30-19)26-23-15-21(8-9-25(23)31-32-26)27(35)33-34-13-5-11-28(17-34,18-36-2)16-22-6-3-4-7-24(22)29/h3-4,6-10,12,14-15H,5,11,13,16-18H2,1-2H3,(H,31,32)(H,33,35)
Standard InChI Key: QDQJJZWOUUDNKA-UHFFFAOYSA-N
Associated Targets(non-human)
Mapk1 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: 487.58 | Molecular Weight (Monoisotopic): 487.2384 | AlogP: 4.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 4.36 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.07 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):