ID: ALA3940581
Chembl Id: CHEMBL3940581
PubChem CID: 86698253
Max Phase: Preclinical
Molecular Formula: C28H28FN5O2
Molecular Weight: 485.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(Cc5ccccc5F)(NC=O)C4)cc23)ccn1
Standard InChI: InChI=1S/C28H28FN5O2/c1-18-13-19(10-12-30-18)26-23-14-20(8-9-25(23)33-34-26)27(36)32-22-6-4-11-28(16-22,31-17-35)15-21-5-2-3-7-24(21)29/h2-3,5,7-10,12-14,17,22H,4,6,11,15-16H2,1H3,(H,31,35)(H,32,36)(H,33,34)
Standard InChI Key: IWBSYGDPQAGWOS-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: 485.56 | Molecular Weight (Monoisotopic): 485.2227 | AlogP: 4.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 4.37 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -0.88 |
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source(1):
