| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083352
Max Phase: Preclinical
Molecular Formula: C42H49N9O5
Molecular Weight: 759.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC(Oc2cccc(CN3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c2)C1
Standard InChI: InChI=1S/C42H49N9O5/c43-41-37(23-36(46-47-41)34-6-1-2-7-38(34)52)51-25-33(26-51)56-32-5-3-4-28(22-32)24-49-18-20-50(21-19-49)40(54)27-48-16-14-30(15-17-48)29-8-10-31(11-9-29)44-35-12-13-39(53)45-42(35)55/h1-11,22-23,30,33,35,44,52H,12-21,24-27H2,(H2,43,47)(H,45,53,55)
Standard InChI Key: VVNYHGLUTRJGFK-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: 759.91 | Molecular Weight (Monoisotopic): 759.3857 | AlogP: 3.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 169.49 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 7.83 | CX LogP: 2.24 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.16 | Np Likeness Score: -0.93 |
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):