ID: ALA5218989
Chembl Id: CHEMBL5218989
PubChem CID: 139483012
Max Phase: Preclinical
Molecular Formula: C47H46N10O6
Molecular Weight: 846.95
Associated Items:
Canonical SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
Standard InChI: InChI=1S/C47H46N10O6/c48-41-33(8-3-22-52-41)42-54-36-15-14-34(53-43(36)56(42)31-12-10-30(11-13-31)47(49)20-4-21-47)29-6-1-5-28(27-29)18-23-51-38(58)19-25-63-26-24-50-35-9-2-7-32-40(35)46(62)57(45(32)61)37-16-17-39(59)55-44(37)60/h1-3,5-15,22,27,37,50H,4,16-21,23-26,49H2,(H2,48,52)(H,51,58)(H,55,59,60)
Standard InChI Key: KGWJVIZTLMLVIS-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: | 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: 846.95 | Molecular Weight (Monoisotopic): 846.3602 | AlogP: 4.65 | #Rotatable Bonds: 15 |
| Polar Surface Area: 229.55 | Molecular Species: BASE | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 9.65 | CX LogP: 4.00 | CX LogD: 1.92 |
| Aromatic Rings: 6 | Heavy Atoms: 63 | QED Weighted: 0.07 | Np Likeness Score: -0.81 |
| 1. Yu X, Xu J, Cahuzac KM, Xie L, Shen Y, Chen X, Liu J, Parsons RE, Jin J.. (2022) Novel Allosteric Inhibitor-Derived AKT Proteolysis Targeting Chimeras (PROTACs) Enable Potent and Selective AKT Degradation in KRAS/BRAF Mutant Cells., 65 (20.0): [PMID:36197750] [10.1021/acs.jmedchem.2c01454] |
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