| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179428
Max Phase: Preclinical
Molecular Formula: C53H64N12O6S
Molecular Weight: 997.24
Associated Items:
Representations
Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCCN3CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC3)no2)C(C)C)cc1
Standard InChI: InChI=1S/C53H64N12O6S/c1-32(2)48(52(69)64-30-40(66)22-44(64)51(68)55-25-34-10-12-36(13-11-34)49-33(3)58-31-72-49)46-24-47(61-71-46)70-21-7-6-18-62-19-16-35(17-20-62)37-26-56-53(57-27-37)65-38-14-15-39(65)29-63(28-38)43-23-42(59-60-50(43)54)41-8-4-5-9-45(41)67/h4-5,8-13,23-24,26-27,31-32,35,38-40,44,48,66-67H,6-7,14-22,25,28-30H2,1-3H3,(H2,54,60)(H,55,68)/t38?,39?,40-,44+,48?/m1/s1
Standard InChI Key: DPWBQUYUAVGXOX-LTYCCJPWSA-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: | 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: 997.24 | Molecular Weight (Monoisotopic): 996.4792 | AlogP: 6.56 | #Rotatable Bonds: 17 |
| Polar Surface Area: 225.32 | Molecular Species: BASE | HBA: 17 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.35 | CX Basic pKa: 9.15 | CX LogP: 4.15 | CX LogD: 3.43 |
| Aromatic Rings: 6 | Heavy Atoms: 72 | QED Weighted: 0.07 | Np Likeness Score: -0.81 |
References
| 1. Sabnis RW.. (2022) Novel SMARCA Degraders for Treating Cancer., 13 (10.0): [PMID:36267129] [10.1021/acsmedchemlett.2c00379] |
Source
Source(1):