ID: ALA5267013

Max Phase: Preclinical

Molecular Formula: C35H47N7O4

Molecular Weight: 629.81

Associated Items:

Representations

Canonical SMILES:  CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1

Standard InChI:  InChI=1S/C35H47N7O4/c1-4-5-14-30-38-32-33(28-12-6-7-13-29(28)37-34(32)36)42(30)16-9-15-41(24-26-10-8-11-27(23-26)35(44)46-3)31(43)25-40-19-17-39(18-20-40)21-22-45-2/h6-8,10-13,23H,4-5,9,14-22,24-25H2,1-3H3,(H2,36,37)

Standard InChI Key:  CFXSIWJTOFOUSC-UHFFFAOYSA-N

Associated Targets(Human)

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 629.81Molecular Weight (Monoisotopic): 629.3690AlogP: 3.98#Rotatable Bonds: 15
Polar Surface Area: 119.05Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 7.14CX LogP: 3.84CX LogD: 3.65
Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.19Np Likeness Score: -1.43

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