ID: ALA3326940
Chembl Id: CHEMBL3326940
PubChem CID: 117908192
Max Phase: Preclinical
Molecular Formula: C14H22N4
Molecular Weight: 246.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCn1c(N)nc2c(N(C)C)cccc21
Standard InChI: InChI=1S/C14H22N4/c1-4-5-6-10-18-12-9-7-8-11(17(2)3)13(12)16-14(18)15/h7-9H,4-6,10H2,1-3H3,(H2,15,16)
Standard InChI Key: BWRFPSGVCYYOFA-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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| Molecular Weight: 246.36 | Molecular Weight (Monoisotopic): 246.1844 | AlogP: 2.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.21 | CX LogP: 3.22 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.03 |
| 1. Beesu M, Malladi SS, Fox LM, Jones CD, Dixit A, David SA.. (2014) Human Toll-like receptor 8-selective agonistic activities in 1-alkyl-1H-benzimidazol-2-amines., 57 (17): [PMID:25102141] [10.1021/jm500701q] |
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