| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275024
Max Phase: Preclinical
Molecular Formula: C32H56N2O
Molecular Weight: 484.81
Associated Items:
Representations
Canonical SMILES: OC1CCCC/C=C\CCCC[C@@H]2CN3CCCC/C=C\CCCC[C@H]4C[C@H](CN(C1)C4)[C@H]2CC3
Standard InChI: InChI=1S/C32H56N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h1-4,28-32,35H,5-27H2/b2-1-,4-3-/t28-,29+,30+,31?,32-/m0/s1
Standard InChI Key: BYJOBSTZJUHYOY-RGFBJLLSSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis 1746 Activities
Mycolicibacterium smegmatis 8003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 484.81 | Molecular Weight (Monoisotopic): 484.4393 | AlogP: 7.21 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.71 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.58 | CX LogP: 7.37 | CX LogD: 2.53 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: 0.90 |
References
| 1. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK.. (2017) Drug development against tuberculosis: Impact of alkaloids., 137 [PMID:28628823] [10.1016/j.ejmech.2017.06.005] |
Source
Source(1):