| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197517
Max Phase: Preclinical
Molecular Formula: C21H27N3O3
Molecular Weight: 369.47
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3c(c(C)c2c1)C(=O)N(C(C)(C)C(=O)NC(C)(C)C)C3
Standard InChI: InChI=1S/C21H27N3O3/c1-12-14-10-13(27-7)8-9-15(14)22-16-11-24(18(25)17(12)16)21(5,6)19(26)23-20(2,3)4/h8-10H,11H2,1-7H3,(H,23,26)
Standard InChI Key: GAYWLRKJPUEKBQ-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 |
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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: 369.47 | Molecular Weight (Monoisotopic): 369.2052 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 3.23 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -0.62 |
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):