| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114328
Max Phase: Preclinical
Molecular Formula: C30H29N5O3
Molecular Weight: 507.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5c(=O)ccc6ccccc65)C4)cc23)ccn1
Standard InChI: InChI=1S/C30H29N5O3/c1-19-15-21(12-14-31-19)28-24-16-22(8-10-25(24)33-34-28)29(37)32-23-6-4-13-30(38,17-23)18-35-26-7-3-2-5-20(26)9-11-27(35)36/h2-3,5,7-12,14-16,23,38H,4,6,13,17-18H2,1H3,(H,32,37)(H,33,34)/t23-,30-/m1/s1
Standard InChI Key: QLVZQDRQARHZMR-WVXBCFDCSA-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: 507.59 | Molecular Weight (Monoisotopic): 507.2270 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 4.37 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -0.80 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):