| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079297
Max Phase: Preclinical
Molecular Formula: C25H24N4O5S2
Molecular Weight: 524.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)c1
Standard InChI: InChI=1S/C25H24N4O5S2/c1-15(30)28-9-8-19-20(13-28)36-23-22(19)24(32)29(12-18-7-4-10-34-18)25(27-23)35-14-21(31)26-16-5-3-6-17(11-16)33-2/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,26,31)
Standard InChI Key: XTXOITDPJCOZBB-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: 524.62 | Molecular Weight (Monoisotopic): 524.1188 | AlogP: 3.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.67 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 2.11 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -2.64 |
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):