| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3222138
Max Phase: Preclinical
Molecular Formula: C29H27N5O6S
Molecular Weight: 573.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc(NC(=O)OC(C)(C)C)cs5)ccc4[nH]3)ccc2[nH]1
Standard InChI: InChI=1S/C29H27N5O6S/c1-29(2,3)40-28(38)32-19-13-24(41-14-19)26(36)31-18-6-7-20-15(9-18)11-22(33-20)25(35)30-17-5-8-21-16(10-17)12-23(34-21)27(37)39-4/h5-14,33-34H,1-4H3,(H,30,35)(H,31,36)(H,32,38)
Standard InChI Key: CQODNOVJWWINRW-UHFFFAOYSA-N
Associated Targets(Human)
LEF1 Tchem Lymphoid enhancer-binding factor 1 (4 Activities)
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: 573.63 | Molecular Weight (Monoisotopic): 573.1682 | AlogP: 6.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.15 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -1.01 |
References
| 1. Yap JL, Chauhan J, Jung K, Chen L, Prochownik EV, Fletcher S. (2012) Small-molecule inhibitors of dimeric transcription factors: Antagonism of proteinprotein and proteinDNA interactions, 3 (5): [10.1039/C2MD00289B] |
Source
Source(1):