| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4112810
Max Phase: Preclinical
Molecular Formula: C26H27N7O2
Molecular Weight: 469.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@@](O)(Cn6ccnc6)C5)cc34)ccc2n1
Standard InChI: InChI=1S/C26H27N7O2/c1-32-14-19-11-17(4-6-22(19)31-32)24-21-12-18(5-7-23(21)29-30-24)25(34)28-20-3-2-8-26(35,13-20)15-33-10-9-27-16-33/h4-7,9-12,14,16,20,35H,2-3,8,13,15H2,1H3,(H,28,34)(H,29,30)/t20-,26+/m1/s1
Standard InChI Key: PQAXUQCDOGFQCS-IBVKSMDESA-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: 469.55 | Molecular Weight (Monoisotopic): 469.2226 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 6.48 | CX LogP: 2.38 | CX LogD: 2.34 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.00 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):