| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4092861
Max Phase: Preclinical
Molecular Formula: C23H28N2O4
Molecular Weight: 396.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N(C(=O)OC)[C@]15CC2)[C@H]43
Standard InChI: InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19+,21+,22+,23+/m0/s1
Standard InChI Key: SQVLFJQJOPEBAA-XCDHXMKASA-N
Associated Targets(non-human)
Leishmania chagasi 396 Activities
Molecule Features
| Natural Product: Yes | 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: 396.49 | Molecular Weight (Monoisotopic): 396.2049 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.08 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 2.53 | CX LogD: 0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: 1.72 |
References
| 1. Khan FA, Zaheer Z, Sangshetti JN, Patil RH, Farooqui M.. (2017) Antileishmanial evaluation of clubbed bis(indolyl)-pyridine derivatives: One-pot synthesis, in vitro biological evaluations and in silico ADME prediction., 27 (3): [PMID:28003139] [10.1016/j.bmcl.2016.12.018] |
Source
Source(1):