| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114970
Max Phase: Preclinical
Molecular Formula: C28H31N7O2
Molecular Weight: 497.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccccc2)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccncc4)c3C2)C1
Standard InChI: InChI=1S/C28H31N7O2/c1-19-23(27(33-37-19)20-6-3-2-4-7-20)17-34-14-5-8-22(16-34)30-28(36)35-15-11-25-24(18-35)26(32-31-25)21-9-12-29-13-10-21/h2-4,6-7,9-10,12-13,22H,5,8,11,14-18H2,1H3,(H,30,36)(H,31,32)/t22-/m1/s1
Standard InChI Key: WDSSEDSIAVGFIO-JOCHJYFZSA-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: 497.60 | Molecular Weight (Monoisotopic): 497.2539 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 7.72 | CX LogP: 2.69 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -1.84 |
References
| 1. (2016) Fused pyrazole derivatives as novel ERK inhibitors, |
Source
Source(1):