| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2440466
Max Phase: Preclinical
Molecular Formula: C38H40N2O11S
Molecular Weight: 636.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)O.Cc1oc(=O)oc1COC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
Standard InChI: InChI=1S/C37H36N2O8.CH4O3S/c1-24-32(47-37(42)46-24)23-45-35(40)29-8-3-2-7-28(29)27-13-11-25(12-14-27)21-38-18-15-26(16-19-38)22-44-36(41)33-30-9-4-5-10-31(30)39-17-6-20-43-34(33)39;1-5(2,3)4/h2-5,7-14,26H,6,15-23H2,1H3;1H3,(H,2,3,4)
Standard InChI Key: JIIWBGAXBGKMHP-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: 636.70 | Molecular Weight (Monoisotopic): 636.2472 | AlogP: 6.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.35 | Molecular Species: BASE | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.20 | CX LogP: 6.59 | CX LogD: 4.78 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.17 | Np Likeness Score: -0.51 |
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):