| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2440465
Max Phase: Preclinical
Molecular Formula: C38H46N2O8S
Molecular Weight: 594.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCOC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
Standard InChI: InChI=1S/C37H42N2O5.CH4O3S/c1-26(2)18-23-43-36(40)31-9-4-3-8-30(31)29-14-12-27(13-15-29)24-38-20-16-28(17-21-38)25-44-37(41)34-32-10-5-6-11-33(32)39-19-7-22-42-35(34)39;1-5(2,3)4/h3-6,8-15,26,28H,7,16-25H2,1-2H3;1H3,(H,2,3,4)
Standard InChI Key: YYEPQJLGHSWCKQ-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 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: 594.75 | Molecular Weight (Monoisotopic): 594.3094 | AlogP: 7.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.00 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.20 | CX LogP: 7.59 | CX LogD: 5.79 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: -0.55 |
References
| 1. Brudeli B, Andressen KW, Moltzau LR, Nilsen NO, Levy FO, Klaveness J.. (2013) Acidic biphenyl derivatives: synthesis and biological activity of a new series of potent 5-HT(4) receptor antagonists., 21 (22): [PMID:24113240] [10.1016/j.bmc.2013.09.004] |
Source
Source(1):