| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220985
Max Phase: Preclinical
Molecular Formula: C40H49ClN8O4
Molecular Weight: 741.34
Associated Items:
Representations
Canonical SMILES: Cc1ccn2cc(Cn3cc(CN(C(=O)CCC(=O)OC(C)(C)C)C(C(=O)NC4CC5CCC4(C)C5(C)C)c4c[nH]c5cc(Cl)ccc45)nn3)nc2c1
Standard InChI: InChI=1S/C40H49ClN8O4/c1-24-13-15-47-20-27(43-33(47)16-24)21-48-22-28(45-46-48)23-49(34(50)10-11-35(51)53-38(2,3)4)36(30-19-42-31-18-26(41)8-9-29(30)31)37(52)44-32-17-25-12-14-40(32,7)39(25,5)6/h8-9,13,15-16,18-20,22,25,32,36,42H,10-12,14,17,21,23H2,1-7H3,(H,44,52)
Standard InChI Key: DRGLRBZBDCIZIV-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-3 237 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: 741.34 | Molecular Weight (Monoisotopic): 740.3565 | AlogP: 6.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 139.51 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 5.69 | CX LogP: 5.44 | CX LogD: 5.43 |
| Aromatic Rings: 5 | Heavy Atoms: 53 | QED Weighted: 0.14 | Np Likeness Score: -1.23 |
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):