| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083814
Max Phase: Preclinical
Molecular Formula: C49H58N10O6
Molecular Weight: 883.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(OCCN2CCN(CCCC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1
Standard InChI: InChI=1S/C49H58N10O6/c50-46-43(29-41(52-53-46)39-8-1-2-9-44(39)60)57-30-35-10-11-36(31-57)58(35)34-6-3-7-37(27-34)65-26-25-55-23-21-54(22-24-55)18-4-5-32-16-19-56(20-17-32)33-12-13-38-40(28-33)49(64)59(48(38)63)42-14-15-45(61)51-47(42)62/h1-3,6-9,12-13,27-29,32,35-36,42,60H,4-5,10-11,14-26,30-31H2,(H2,50,53)(H,51,61,62)
Standard InChI Key: UTLOUOROEIRWIF-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: 883.07 | Molecular Weight (Monoisotopic): 882.4541 | AlogP: 4.38 | #Rotatable Bonds: 13 |
| Polar Surface Area: 181.01 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 7.99 | CX LogP: 4.02 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 65 | QED Weighted: 0.16 | Np Likeness Score: -0.64 |
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):