| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177336
Max Phase: Preclinical
Molecular Formula: C30H28ClN3O3
Molecular Weight: 514.03
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3c(c(-c4ccccc4)c2c1)C(=O)N(C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1)C3
Standard InChI: InChI=1S/C30H28ClN3O3/c1-30(2,3)33-28(35)27(19-10-12-20(31)13-11-19)34-17-24-26(29(34)36)25(18-8-6-5-7-9-18)22-16-21(37-4)14-15-23(22)32-24/h5-16,27H,17H2,1-4H3,(H,33,35)
Standard InChI Key: SPKLMSYAJCQRPY-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: 514.03 | Molecular Weight (Monoisotopic): 513.1819 | AlogP: 6.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 2.68 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -0.81 |
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):