| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094939
Max Phase: Preclinical
Molecular Formula: C24H21ClN4O4S2
Molecular Weight: 529.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)n(Cc4ccco4)c(=O)c23)C1
Standard InChI: InChI=1S/C24H21ClN4O4S2/c1-14(30)28-8-7-18-19(12-28)35-22-21(18)23(32)29(11-17-6-3-9-33-17)24(27-22)34-13-20(31)26-16-5-2-4-15(25)10-16/h2-6,9-10H,7-8,11-13H2,1H3,(H,26,31)
Standard InChI Key: BTWFAMRPAIUCHA-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: 529.04 | Molecular Weight (Monoisotopic): 528.0693 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| 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: 13.36 | CX Basic pKa: 2.06 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -2.83 |
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):