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ID: ALA2415051
Max Phase: Preclinical
Molecular Formula: C22H20N6O2S
Molecular Weight: 432.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C22H20N6O2S/c23-14-19-20(17-6-8-18(9-7-17)28(29)30)24-22(31)25-21(19)27-12-10-26(11-13-27)15-16-4-2-1-3-5-16/h1-9H,10-13,15H2,(H,24,25,31)
Standard InChI Key: LVNYUZQDCQKTOW-UHFFFAOYSA-N
Associated Targets(Human)
HCC 2998 41480 Activities
Associated Targets(non-human)
Candida albicans 78123 Activities
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Shigella flexneri 1836 Activities
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Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Staphylococcus aureus 210822 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: 432.51 | Molecular Weight (Monoisotopic): 432.1368 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 7.32 | CX LogP: 2.65 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.68 |
References
| 1. Fargualy AM, Habib NS, Ismail KA, Hassan AM, Sarg MT.. (2013) Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives., 66 [PMID:23811090] [10.1016/j.ejmech.2013.05.028] |
Source
Source(1):