| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114964
Max Phase: Preclinical
Molecular Formula: C29H27F3N6O2
Molecular Weight: 548.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5c(C(F)(F)F)nc6ccccc65)C4)cc23)ccn1
Standard InChI: InChI=1S/C29H27F3N6O2/c1-17-13-18(10-12-33-17)25-21-14-19(8-9-22(21)36-37-25)26(39)34-20-5-4-11-28(40,15-20)16-38-24-7-3-2-6-23(24)35-27(38)29(30,31)32/h2-3,6-10,12-14,20,40H,4-5,11,15-16H2,1H3,(H,34,39)(H,36,37)/t20-,28-/m1/s1
Standard InChI Key: UFGJCKRJQAOQOP-PIIWDFAUSA-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: 548.57 | Molecular Weight (Monoisotopic): 548.2148 | AlogP: 5.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 4.37 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.27 | Np Likeness Score: -1.06 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):