| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083228
Max Phase: Preclinical
Molecular Formula: C26H26N4O5S2
Molecular Weight: 538.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCN(C(C)=O)C3
Standard InChI: InChI=1S/C26H26N4O5S2/c1-3-34-20-9-5-4-8-19(20)27-22(32)15-36-26-28-24-23(25(33)30(26)13-17-7-6-12-35-17)18-10-11-29(16(2)31)14-21(18)37-24/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,27,32)
Standard InChI Key: NBUGIHJEHOFGOX-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: 538.65 | Molecular Weight (Monoisotopic): 538.1345 | AlogP: 4.13 | #Rotatable Bonds: 8 |
| 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: 12.13 | CX Basic pKa: 2.10 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -2.65 |
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):