| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4112903
Max Phase: Preclinical
Molecular Formula: C31H34FN3O4
Molecular Weight: 531.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc(OC(C)C)cc4)c3c2)C1
Standard InChI: InChI=1S/C31H34FN3O4/c1-19(2)39-23-12-9-20(10-13-23)29-24-16-21(11-14-27(24)34-35-29)30(36)33-22-6-5-15-31(37,17-22)18-25-26(32)7-4-8-28(25)38-3/h4,7-14,16,19,22,37H,5-6,15,17-18H2,1-3H3,(H,33,36)(H,34,35)/t22-,31-/m1/s1
Standard InChI Key: BWZXDPPQHABFEB-JPZYQRIQSA-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: 531.63 | Molecular Weight (Monoisotopic): 531.2533 | AlogP: 5.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 1.57 | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -0.76 |
References
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source
Source(1):