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ID: ALA2414265
Max Phase: Preclinical
Molecular Formula: C27H25Cl2N7
Molecular Weight: 518.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1nnnc1C(Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H25Cl2N7/c1-27(2,3)36-26(33-34-35-36)25(17-4-6-18(28)7-5-17)32-21-11-9-20(10-12-21)31-23-14-15-30-24-16-19(29)8-13-22(23)24/h4-16,25,32H,1-3H3,(H,30,31)
Standard InChI Key: VDGQWYHEPOPSGQ-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium yoelii 6656 Activities
Rattus norvegicus 775804 Activities
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Plasma 6361 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 518.45 | Molecular Weight (Monoisotopic): 517.1548 | AlogP: 7.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.47 | CX LogP: 6.42 | CX LogD: 6.37 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.68 |
References
| 1. Pandey S, Agarwal P, Srivastava K, Rajakumar S, Puri SK, Verma P, Saxena JK, Sharma A, Lal J, Chauhan PM.. (2013) Synthesis and bioevaluation of novel 4-aminoquinoline-tetrazole derivatives as potent antimalarial agents., 66 [PMID:23792317] [10.1016/j.ejmech.2013.05.023] |
Source
Source(1):