| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197948
Max Phase: Preclinical
Molecular Formula: C25H26BrN3O2
Molecular Weight: 480.41
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)C(C)(C)N1Cc2nc3ccc(Br)cc3c(-c3ccccc3)c2C1=O
Standard InChI: InChI=1S/C25H26BrN3O2/c1-24(2,3)28-23(31)25(4,5)29-14-19-21(22(29)30)20(15-9-7-6-8-10-15)17-13-16(26)11-12-18(17)27-19/h6-13H,14H2,1-5H3,(H,28,31)
Standard InChI Key: AEGLTOUHLYJGKA-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 |
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Properties
| Molecular Weight: 480.41 | Molecular Weight (Monoisotopic): 479.1208 | AlogP: 5.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.37 | CX Basic pKa: 1.69 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.61 |
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):