| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104956
Max Phase: Preclinical
Molecular Formula: C26H23F2N3O5S
Molecular Weight: 527.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCOC)cc23)c1
Standard InChI: InChI=1S/C26H23F2N3O5S/c1-4-37(33,34)30-18-8-10-23(36-24-9-7-16(27)12-22(24)28)19(14-18)21-15-31(2)26(32)25-20(21)13-17(29-25)6-5-11-35-3/h7-10,12-15,29-30H,4,11H2,1-3H3
Standard InChI Key: OCJYRPUHXRHHHR-UHFFFAOYSA-N
Associated Targets(Human)
MX1 889 Activities
Bromodomain-containing protein 4 13122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 527.55 | Molecular Weight (Monoisotopic): 527.1326 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.15 | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -1.09 |
References
| 1. Liu Z, Wang P, Chen H, Wold EA, Tian B, Brasier AR, Zhou J.. (2017) Drug Discovery Targeting Bromodomain-Containing Protein 4., 60 (11): [PMID:28195723] [10.1021/acs.jmedchem.6b01761] |
Source
Source(1):