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ID: ALA5265854
Chembl Id: CHEMBL5265854
Max Phase: Preclinical
Molecular Formula: C27H30N6O3
Molecular Weight: 486.58
Associated Items:
Canonical SMILES: Nc1nc2nc3c1nc(O)n3Cc1ccc(-c3ccc(CNC4CCC4)cc3)c(c1)OCCCCO2
Standard InChI: InChI=1S/C27H30N6O3/c28-24-23-25-32-26(31-24)36-13-2-1-12-35-22-14-18(16-33(25)27(34)30-23)8-11-21(22)19-9-6-17(7-10-19)15-29-20-4-3-5-20/h6-11,14,20,29H,1-5,12-13,15-16H2,(H,30,34)(H2,28,31,32)
Standard InChI Key: ZECLFMPOPJHUCX-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 486.58 | Molecular Weight (Monoisotopic): 486.2379 | AlogP: 4.02 | #Rotatable Bonds: 4 |
Polar Surface Area: 120.34 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.52 | CX Basic pKa: 9.35 | CX LogP: 4.68 | CX LogD: 2.73 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: 0.02 |
1. Kaushik D, Kaur A, Petrovsky N, Salunke DB.. (2021) Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles., 12 (7.0): [PMID:34355178] [10.1039/D1MD00031D] |
Source(1):