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ID: ALA2415050
Max Phase: Preclinical
Molecular Formula: C22H21N5S
Molecular Weight: 387.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccccc1
Standard InChI: InChI=1S/C22H21N5S/c23-15-19-20(18-9-5-2-6-10-18)24-22(28)25-21(19)27-13-11-26(12-14-27)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2,(H,24,25,28)
Standard InChI Key: RREGOGDKQPNONJ-UHFFFAOYSA-N
Associated Targets(non-human)
Shigella flexneri 1836 Activities
Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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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: 387.51 | Molecular Weight (Monoisotopic): 387.1518 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 7.32 | CX LogP: 2.71 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.47 |
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):