| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114558
Max Phase: Preclinical
Molecular Formula: C28H28N6O2
Molecular Weight: 480.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5cc6ccccc6n5)C4)cc23)ccn1
Standard InChI: InChI=1S/C28H28N6O2/c1-18-13-19(10-12-29-18)26-23-14-20(8-9-25(23)31-32-26)27(35)30-22-6-4-11-28(36,15-22)17-34-16-21-5-2-3-7-24(21)33-34/h2-3,5,7-10,12-14,16,22,36H,4,6,11,15,17H2,1H3,(H,30,35)(H,31,32)/t22-,28-/m1/s1
Standard InChI Key: IBOBUOSOXNUHIM-SKCUWOTOSA-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: 480.57 | Molecular Weight (Monoisotopic): 480.2274 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 4.37 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -0.81 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):