| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5085041
Max Phase: Preclinical
Molecular Formula: C25H23ClN4O4S2
Molecular Weight: 543.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(-c4ccc(C)o4)c(=O)c23)C1
Standard InChI: InChI=1S/C25H23ClN4O4S2/c1-13-4-6-16(26)10-18(13)27-20(32)12-35-25-28-23-22(24(33)30(25)21-7-5-14(2)34-21)17-8-9-29(15(3)31)11-19(17)36-23/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,32)
Standard InChI Key: QLJIXYHURRRAKA-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 3 1086 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: 543.07 | Molecular Weight (Monoisotopic): 542.0849 | AlogP: 4.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.44 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.46 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -2.50 |
References
| 1. Carrasco K, Montersino C, Derviaux C, Saez-Ayala M, Hoffer L, Restouin A, Castellano R, Casassa J, Roche P, Pasquier E, Combes S, Morelli X, Collette Y, Betzi S.. (2022) CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation., 65 (7.0): [PMID:35348328] [10.1021/acs.jmedchem.1c02168] |
Source
Source(1):