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ID: ALA5265854

Chembl Id: CHEMBL5265854

Max Phase: Preclinical

Molecular Formula: C27H30N6O3

Molecular Weight: 486.58

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

    ALA5265854

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Associated Targets(Human)

TLR7 Tclin Toll-like receptor 7 (2626 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 486.58Molecular Weight (Monoisotopic): 486.2379AlogP: 4.02#Rotatable Bonds: 4
Polar Surface Area: 120.34Molecular Species: BASEHBA: 9HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 11.52CX Basic pKa: 9.35CX LogP: 4.68CX LogD: 2.73
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.40Np Likeness Score: 0.02

References

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