| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088261
Max Phase: Preclinical
Molecular Formula: C46H50N10O6
Molecular Weight: 838.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCN(c2cccc(CN3CCN(C(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)C2(CC2)C1
Standard InChI: InChI=1S/C46H50N10O6/c47-41-38(26-36(49-50-41)34-6-1-2-7-39(34)57)54-22-23-55(46(28-54)14-15-46)32-5-3-4-29(24-32)27-51-18-20-53(21-19-51)43(60)30-12-16-52(17-13-30)31-8-9-33-35(25-31)45(62)56(44(33)61)37-10-11-40(58)48-42(37)59/h1-9,24-26,30,37,57H,10-23,27-28H2,(H2,47,50)(H,48,58,59)
Standard InChI Key: QCCHVYRUHHHVFL-UHFFFAOYSA-N
Associated Targets(Human)
Probable global transcription activator SNF2L2 466 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 838.97 | Molecular Weight (Monoisotopic): 838.3915 | AlogP: 3.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 188.85 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 7.01 | CX LogP: 2.78 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.22 | Np Likeness Score: -0.78 |
References
| 1. Sabnis RW.. (2022) Bifunctional Compounds as SMARCA2 Degraders for Treating Cancer., 13 (1.0): [PMID:35059115] [10.1021/acsmedchemlett.1c00657] |
Source
Source(1):