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ID: ALA1927322
Max Phase: Preclinical
Molecular Formula: C18H23N5
Molecular Weight: 309.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@@H]2CC[C@@]1(C)C1(C2)NC(N)=Nc2nc3ccccc3n21
Standard InChI: InChI=1S/C18H23N5/c1-16(2)11-8-9-17(16,3)18(10-11)22-14(19)21-15-20-12-6-4-5-7-13(12)23(15)18/h4-7,11H,8-10H2,1-3H3,(H3,19,20,21,22)/t11-,17-,18?/m1/s1
Standard InChI Key: OUIWGNQZSMWEGK-YACQGZHOSA-N
Associated Targets(non-human)
Bacillus cereus 7522 Activities
Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Kocuria rosea 54 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: 309.42 | Molecular Weight (Monoisotopic): 309.1953 | AlogP: 3.08 | #Rotatable Bonds: 0 |
| Polar Surface Area: 68.23 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 3.53 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: 0.31 |
References
| 1. Soliman AM, Mohamed SK, El Remaily MA, Abdel-Ghany H.. (2012) Synthesis and biological activity of dihydroimidazole and 3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazins., 47 [PMID:22093758] [10.1016/j.ejmech.2011.10.034] |
Source
Source(1):