| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080061
Max Phase: Preclinical
Molecular Formula: C46H49FN10O6
Molecular Weight: 856.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nnc(-c2cc(F)ccc2O)cc1N1CC2CCC(C1)N2c1cccc(CN2CCN(C(=O)C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1
Standard InChI: InChI=1S/C46H49FN10O6/c47-29-4-10-40(58)36(21-29)37-23-39(42(48)51-50-37)55-25-32-5-6-33(26-55)56(32)31-3-1-2-27(20-31)24-52-16-18-54(19-17-52)44(61)28-12-14-53(15-13-28)30-7-8-34-35(22-30)46(63)57(45(34)62)38-9-11-41(59)49-43(38)60/h1-4,7-8,10,20-23,28,32-33,38,58H,5-6,9,11-19,24-26H2,(H2,48,51)(H,49,59,60)
Standard InChI Key: JDTSERWCVQGCFT-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: 856.96 | Molecular Weight (Monoisotopic): 856.3821 | AlogP: 3.39 | #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: 7.72 | CX Basic pKa: 6.88 | CX LogP: 2.90 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 63 | QED Weighted: 0.22 | Np Likeness Score: -0.97 |
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):