| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204719
Max Phase: Preclinical
Molecular Formula: C41H46F3N9O7
Molecular Weight: 833.87
Associated Items:
Representations
Canonical SMILES: Cc1ncc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
Standard InChI: InChI=1S/C41H46F3N9O7/c1-25-31(19-28(23-45-25)47-40(58)52-7-6-26(24-52)21-41(42,43)44)27-18-34(51-13-15-59-16-14-51)37(46-22-27)60-17-12-49-8-10-50(11-9-49)29-2-3-30-32(20-29)39(57)53(38(30)56)33-4-5-35(54)48-36(33)55/h2-3,18-20,22-23,26,33H,4-17,21,24H2,1H3,(H,47,58)(H,48,54,55)/t26-,33?/m0/s1
Standard InChI Key: MTXYKBJSGCEYSL-AYTRYJACSA-N
Associated Targets(Human)
Serine/threonine-protein kinase RAF 4169 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 833.87 | Molecular Weight (Monoisotopic): 833.3472 | AlogP: 3.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 169.85 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 7.17 | CX LogP: 2.20 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 60 | QED Weighted: 0.28 | Np Likeness Score: -1.36 |
References
| 1. Kargbo RB.. (2022) Application of Rapidly Accelerating Fibrosarcoma Protein Degraders in Drug Discovery., 13 (6.0): [PMID:35707147] [10.1021/acsmedchemlett.2c00210] |
Source
Source(1):