| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218870
Max Phase: Preclinical
Molecular Formula: C30H35N3O7S
Molecular Weight: 581.69
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C2(C(=O)N3)C(C(=O)OC(C)(C)C)CC3CSCN32)cc(OC)c1OC
Standard InChI: InChI=1S/C30H35N3O7S/c1-29(2,3)40-27(35)21-14-19-15-41-16-33(19)30(21)20-13-18(8-9-22(20)32-28(30)36)31-25(34)10-7-17-11-23(37-4)26(39-6)24(12-17)38-5/h7-13,19,21H,14-16H2,1-6H3,(H,31,34)(H,32,36)/b10-7+
Standard InChI Key: PWAQGPGZEYEENU-JXMROGBWSA-N
Associated Targets(Human)
Bromodomain-containing protein 3 1086 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 581.69 | Molecular Weight (Monoisotopic): 581.2196 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.57 | CX Basic pKa: 4.16 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.37 | Np Likeness Score: -0.32 |
References
| 1. Lenci E, Baldini L, Trabocchi A.. (2021) Diversity-oriented synthesis as a tool to expand the chemical space of DNA-encoded libraries., 41 [PMID:34030087] [10.1016/j.bmc.2021.116218] |
Source
Source(1):