| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086436
Max Phase: Preclinical
Molecular Formula: C25H22N4O3S2
Molecular Weight: 490.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)C1
Standard InChI: InChI=1S/C25H22N4O3S2/c1-16(30)28-13-12-19-20(14-28)34-23-22(19)24(32)29(18-10-6-3-7-11-18)25(27-23)33-15-21(31)26-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,26,31)
Standard InChI Key: YRMIKSNPPWBQJA-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: 490.61 | Molecular Weight (Monoisotopic): 490.1133 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 0.47 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -2.44 |
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):