| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275391
Max Phase: Preclinical
Molecular Formula: C36H46N4O2
Molecular Weight: 566.79
Associated Items:
Representations
Canonical SMILES: Oc1cccc2c3c([nH]c12)C(C1=C[C@@]2(O)CC/C=C\CCCCN4CC[C@@H]1[C@]1(C[C@@H]5/C=C\CCCCN5[C@H]12)C4)=NCC3
Standard InChI: InChI=1S/C36H46N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-14,23,25,29,34,38,41-42H,2-3,5-6,8-10,15-22,24H2/b4-1-,12-7-/t25-,29-,34+,35-,36-/m0/s1
Standard InChI Key: BULNIVHYQHEGAX-WAUQNXBMSA-N
Associated Targets(non-human)
Micrococcus luteus 7463 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 566.79 | Molecular Weight (Monoisotopic): 566.3621 | AlogP: 5.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.09 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.54 | CX Basic pKa: 11.08 | CX LogP: 3.85 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.38 | Np Likeness Score: 2.27 |
References
| 1. Dai J, Dan W, Schneider U, Wang J.. (2018) β-Carboline alkaloid monomers and dimers: Occurrence, structural diversity, and biological activities., 157 [PMID:30125723] [10.1016/j.ejmech.2018.08.027] |
Source
Source(1):