| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115052
Max Phase: Preclinical
Molecular Formula: C25H26N6O3
Molecular Weight: 458.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5ncccc5=O)C4)cc23)ccn1
Standard InChI: InChI=1S/C25H26N6O3/c1-16-12-17(8-11-26-16)23-20-13-18(6-7-21(20)29-30-23)24(33)28-19-4-2-9-25(34,14-19)15-31-22(32)5-3-10-27-31/h3,5-8,10-13,19,34H,2,4,9,14-15H2,1H3,(H,28,33)(H,29,30)/t19-,25+/m1/s1
Standard InChI Key: NDPPLKFMMWSYDK-CLOONOSVSA-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: 458.52 | Molecular Weight (Monoisotopic): 458.2066 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 4.37 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.09 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):