| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4112353
Max Phase: Preclinical
Molecular Formula: C30H29N7O2
Molecular Weight: 519.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@@](O)(Cn6cnc7ccccc76)C5)cc34)ccc2n1
Standard InChI: InChI=1S/C30H29N7O2/c1-36-16-21-13-19(8-10-24(21)35-36)28-23-14-20(9-11-25(23)33-34-28)29(38)32-22-5-4-12-30(39,15-22)17-37-18-31-26-6-2-3-7-27(26)37/h2-3,6-11,13-14,16,18,22,39H,4-5,12,15,17H2,1H3,(H,32,38)(H,33,34)/t22-,30+/m1/s1
Standard InChI Key: AYBIILSMVONILU-RCRUUEGKSA-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: 519.61 | Molecular Weight (Monoisotopic): 519.2383 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 5.32 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -0.98 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):