Name And Identifier
ID: ALA1760643
Max Phase: Preclinical
Molecular Formula: C21H25ClN6O3
Molecular Weight: 444.92
Molecule Type: Small molecule
Representations
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative Forms
Molecule Features
| Natural Product: No | Chemical Probe: No |
| Molecule Type: Small molecule | First In Class: No |
| Chirality: No | Prodrug: No |
| Oral: No | Parenteral: No |
| Topical: No | Black Box: No |
| Availability: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | Target Name | Target Type | Target Organism | Binding Site Name |
|---|
Activity Summary
| Bioactivity Summary | Count |
|---|---|
| IC50 | 1 |
| Assay Summary | Count |
|---|---|
| B-Binding | 1 |
Properties
| Molecular Weight: 444.92 | Molecular Weight (Monoisotopic): 444.1677 |
| AlogP: 3.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 134.16 | Molecular Species: BASE |
| HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 |
| HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.77 | CX Basic pKa: 9.37 |
| CX LogP: 1.75 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 31 |
| QED Weighted: 0.36 | Np Likeness Score: -1.39 |
References
| 1. Buchstaller HP, Burgdorf L, Finsinger D, Stieber F, Sirrenberg C, Amendt C, Grell M, Zenke F, Krier M.. (2011) . Design and synthesis of isoquinolines and benzimidazoles as RAF kinase inhibitors., 21 (8): [PMID:21420298] |
Source
Source(1):