ID: ALA3953795
Chembl Id: CHEMBL3953795
PubChem CID: 89824534
Max Phase: Preclinical
Molecular Formula: C26H26FN5O2
Molecular Weight: 459.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC(CO)(Cc5ccccc5F)C4)cc23)ccn1
Standard InChI: InChI=1S/C26H26FN5O2/c1-17-12-18(8-10-28-17)24-21-13-19(6-7-23(21)29-30-24)25(34)31-32-11-9-26(15-32,16-33)14-20-4-2-3-5-22(20)27/h2-8,10,12-13,33H,9,11,14-16H2,1H3,(H,29,30)(H,31,34)
Standard InChI Key: OLINIPSLJGPTGD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 459.53 | Molecular Weight (Monoisotopic): 459.2071 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.14 | CX Basic pKa: 4.36 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.24 |
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source(1):
