| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115351
Max Phase: Preclinical
Molecular Formula: C27H27N7O2
Molecular Weight: 481.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5ncc6ccncc65)C4)cc23)ccn1
Standard InChI: InChI=1S/C27H27N7O2/c1-17-11-18(7-10-29-17)25-22-12-19(4-5-23(22)32-33-25)26(35)31-21-3-2-8-27(36,13-21)16-34-24-15-28-9-6-20(24)14-30-34/h4-7,9-12,14-15,21,36H,2-3,8,13,16H2,1H3,(H,31,35)(H,32,33)/t21-,27-/m1/s1
Standard InChI Key: IWQJZQDKQPYMKC-JIPXPUAJSA-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: 481.56 | Molecular Weight (Monoisotopic): 481.2226 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 4.38 | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.00 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):