| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2440461
Max Phase: Preclinical
Molecular Formula: C39H46N6O8S
Molecular Weight: 662.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCn1nnc(-c2ccccc2-c2ccc(CN3CCC(COC(=O)c4c5n(c6ccccc46)CCCO5)CC3)cc2)n1.CS(=O)(=O)O
Standard InChI: InChI=1S/C38H42N6O5.CH4O3S/c1-38(2,3)37(46)49-25-44-40-34(39-41-44)30-10-5-4-9-29(30)28-15-13-26(14-16-28)23-42-20-17-27(18-21-42)24-48-36(45)33-31-11-6-7-12-32(31)43-19-8-22-47-35(33)43;1-5(2,3)4/h4-7,9-16,27H,8,17-25H2,1-3H3;1H3,(H,2,3,4)
Standard InChI Key: BEVOEZVYFBCFPM-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: 662.79 | Molecular Weight (Monoisotopic): 662.3217 | AlogP: 6.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.60 | Molecular Species: BASE | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 7.87 | CX LogD: 6.06 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.17 | Np Likeness Score: -0.88 |
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):