ID: ALA1543581
Chembl Id: CHEMBL1543581
Cas Number: 78650-13-2
PubChem CID: 1511730
Max Phase: Preclinical
Molecular Formula: C13H15N5
Molecular Weight: 241.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=NC2(CCCC2)n2c(nc3ccccc32)N1
Standard InChI: InChI=1S/C13H15N5/c14-11-16-12-15-9-5-1-2-6-10(9)18(12)13(17-11)7-3-4-8-13/h1-2,5-6H,3-4,7-8H2,(H3,14,15,16,17)
Standard InChI Key: PWTKLSWILOLQHF-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 241.30 | Molecular Weight (Monoisotopic): 241.1327 | AlogP: 2.00 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 68.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.93 | CX LogP: 2.59 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.47 |
| 1. PubChem BioAssay data set, |
| 2. 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] |
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