ID: ALA3924926
Chembl Id: CHEMBL3924926
PubChem CID: 68073644
Max Phase: Preclinical
Molecular Formula: C27H28FN5O2
Molecular Weight: 473.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCCC(CO)(Cc5ccccc5F)C4)cc23)ccn1
Standard InChI: InChI=1S/C27H28FN5O2/c1-18-13-19(9-11-29-18)25-22-14-20(7-8-24(22)30-31-25)26(35)32-33-12-4-10-27(16-33,17-34)15-21-5-2-3-6-23(21)28/h2-3,5-9,11,13-14,34H,4,10,12,15-17H2,1H3,(H,30,31)(H,32,35)
Standard InChI Key: FFCKCWWPNVEDGV-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: 473.55 | Molecular Weight (Monoisotopic): 473.2227 | AlogP: 4.03 | #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: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.19 |
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source(1):
