ID: ALA528236
Chembl Id: CHEMBL528236
PubChem CID: 408371
Max Phase: Preclinical
Molecular Formula: C24H30ClN3O
Molecular Weight: 411.98
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(1): TCMDC-142279
Canonical SMILES: CCCCN(CCCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Standard InChI: InChI=1S/C24H30ClN3O/c1-3-5-13-28(14-6-4-2)17-18-15-20(8-10-24(18)29)27-22-11-12-26-23-16-19(25)7-9-21(22)23/h7-12,15-16,29H,3-6,13-14,17H2,1-2H3,(H,26,27)
Standard InChI Key: GQIRBPMFKDRVPW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 411.98 | Molecular Weight (Monoisotopic): 411.2077 | AlogP: 6.74 | #Rotatable Bonds: 10 |
| Polar Surface Area: 48.39 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.22 | CX Basic pKa: 10.71 | CX LogP: 5.41 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.04 |
| 1. Singh B, Chetia D, Puri SK, Srivastava K, Prakash A. (2011) Synthesis and in vitro and in vivo antimalarial activity of novel 4-anilinoquinoline Mannich base derivatives, 20 (9): [10.1007/s00044-010-9397-z] |
| 2. Kaur R, Kumar K.. (2021) Synthetic and medicinal perspective of quinolines as antiviral agents., 215 [PMID:33609889] [10.1016/j.ejmech.2021.113220] |
Source(1):
