| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182751
Max Phase: Preclinical
Molecular Formula: C25H23N3O2
Molecular Weight: 397.48
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3c(c(-c4ccccc4)c2c1)C1=NC(=O)C2(CCCCC2)N1C3
Standard InChI: InChI=1S/C25H23N3O2/c1-30-17-10-11-19-18(14-17)21(16-8-4-2-5-9-16)22-20(26-19)15-28-23(22)27-24(29)25(28)12-6-3-7-13-25/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
Standard InChI Key: FNUWVPVQYOVKHW-UHFFFAOYSA-N
Associated Targets(non-human)
J774 3120 Activities
Leishmania donovani 89745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 397.48 | Molecular Weight (Monoisotopic): 397.1790 | AlogP: 4.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -0.23 |
References
| 1. Seth A, Ghoshal A, Dewaker V, Rani A, Singh SP, Dutta M, Katiyar S, Singh SK, Rashid M, Wahajuddin M, Kar S, Srivastava AK.. (2022) Discovery of 2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one derivatives as possible antileishmanial agents., 13 (6.0): [PMID:35814931] [10.1039/d2md00078d] |
Source
Source(1):