| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113022
Max Phase: Preclinical
Molecular Formula: C28H24F2N4O2S
Molecular Weight: 518.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1CCC[C@](O)(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccc4ncsc4c3)c2c1
Standard InChI: InChI=1S/C28H24F2N4O2S/c29-21-4-1-5-22(30)20(21)14-28(36)10-2-3-18(13-28)32-27(35)17-7-8-23-19(11-17)26(34-33-23)16-6-9-24-25(12-16)37-15-31-24/h1,4-9,11-12,15,18,36H,2-3,10,13-14H2,(H,32,35)(H,33,34)/t18-,28-/m1/s1
Standard InChI Key: YXJUPXLYJBMDHO-KWMCUTETSA-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: 518.59 | Molecular Weight (Monoisotopic): 518.1588 | AlogP: 5.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.27 | CX Basic pKa: 2.10 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.02 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):