| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470094
Max Phase: Preclinical
Molecular Formula: C47H50N8O9S
Molecular Weight: 903.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2=N[C@@H](CC(=O)Nc3ccc(OCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
Standard InChI: InChI=1S/C47H50N8O9S/c1-27-8-10-31(11-9-27)42-40-28(2)29(3)65-47(40)54-30(4)52-53-43(54)36(50-42)26-39(57)49-32-12-14-33(15-13-32)64-25-24-63-23-22-62-21-20-61-19-18-48-35-7-5-6-34-41(35)46(60)55(45(34)59)37-16-17-38(56)51-44(37)58/h5-15,36-37,48H,16-26H2,1-4H3,(H,49,57)(H,51,56,58)/t36-,37?/m0/s1
Standard InChI Key: MRAJBTJUJCSFDJ-NWDJCJOJSA-N
Associated Targets(Human)
Z-138 (387 Activities)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SET-2 (50 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 903.03 | Molecular Weight (Monoisotopic): 902.3421 | AlogP: 5.43 | #Rotatable Bonds: 19 |
| Polar Surface Area: 204.67 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 4.60 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 5 | Heavy Atoms: 65 | QED Weighted: 0.07 | Np Likeness Score: -1.03 |
References
| 1. Duan Y, Guan Y, Qin W, Zhai X, Yu B, Liu H.. (2018) Targeting Brd4 for cancer therapy: inhibitors and degraders., 9 (11): [PMID:30542529] [10.1039/C8MD00198G] |
Source
Source(1):