| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205987
Max Phase: Preclinical
Molecular Formula: C27H18N4O2
Molecular Weight: 430.47
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3c(c(-c4ccccc4)c2c1)C1=NC(=O)C(c2ccc(C#N)cc2)N1C3
Standard InChI: InChI=1S/C27H18N4O2/c1-33-19-11-12-21-20(13-19)23(17-5-3-2-4-6-17)24-22(29-21)15-31-25(27(32)30-26(24)31)18-9-7-16(14-28)8-10-18/h2-13,25H,15H2,1H3
Standard InChI Key: BHQDVMHFVNQSON-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: 430.47 | Molecular Weight (Monoisotopic): 430.1430 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -0.67 |
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):