| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281331
Max Phase: Preclinical
Molecular Formula: C36H44N4O3
Molecular Weight: 580.77
Associated Items:
Representations
Canonical SMILES: Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@@]4(C6)C[C@@]67CCC(CCCN6[C@H]45)O7)nccc3c2c1
Standard InChI: InChI=1S/C36H44N4O3/c41-24-9-10-30-27(20-24)26-12-16-37-31(32(26)38-30)28-21-35(42)14-5-3-1-2-4-6-17-39-19-13-29(28)34(23-39)22-36-15-11-25(43-36)8-7-18-40(36)33(34)35/h1,3,9-10,12,16,20-21,25,29,33,38,41-42H,2,4-8,11,13-15,17-19,22-23H2/b3-1-/t25?,29-,33+,34-,35-,36-/m0/s1
Standard InChI Key: YFLBQKLEXJGASL-ZMTPXVMSSA-N
Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 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: 580.77 | Molecular Weight (Monoisotopic): 580.3413 | AlogP: 6.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.85 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.35 | CX Basic pKa: 10.11 | CX LogP: 3.93 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.30 | Np Likeness Score: 2.26 |
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):