| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3222139
Max Phase: Preclinical
Molecular Formula: C40H36N6O6
Molecular Weight: 696.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cnc2ccc(NC(=O)c3ccc4c(c3)c3cc(NC(=O)c5cc6cc(NC(=O)CCCN(C)C)ccc6o5)ccc3n4C)cc2c1
Standard InChI: InChI=1S/C40H36N6O6/c1-45(2)15-5-6-37(47)42-27-10-14-35-25(18-27)20-36(52-35)39(49)44-29-9-13-34-31(21-29)30-19-23(7-12-33(30)46(34)3)38(48)43-28-8-11-32-24(17-28)16-26(22-41-32)40(50)51-4/h7-14,16-22H,5-6,15H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)
Standard InChI Key: BEGZPRLTLFWYBR-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: 696.76 | Molecular Weight (Monoisotopic): 696.2696 | AlogP: 7.20 | #Rotatable Bonds: 10 |
| Polar Surface Area: 147.80 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 9.65 | CX LogP: 5.39 | CX LogD: 3.17 |
| Aromatic Rings: 7 | Heavy Atoms: 52 | QED Weighted: 0.13 | Np Likeness Score: -1.12 |
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):