| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208278
Max Phase: Preclinical
Molecular Formula: C26H18BrN3O2
Molecular Weight: 484.35
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3c(c(-c4ccccc4)c2c1)C1=NC(=O)C(c2ccc(Br)cc2)N1C3
Standard InChI: InChI=1S/C26H18BrN3O2/c1-32-18-11-12-20-19(13-18)22(15-5-3-2-4-6-15)23-21(28-20)14-30-24(26(31)29-25(23)30)16-7-9-17(27)10-8-16/h2-13,24H,14H2,1H3
Standard InChI Key: OOFLKXIVCXRKQQ-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: 484.35 | Molecular Weight (Monoisotopic): 483.0582 | AlogP: 5.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.48 |
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):