3-(5-tert-butyl-1,3-benzoxazol-2-yl)-N7,N7-dimethyl-quinoline-2,7-diamine

ID: ALA5278212

Max Phase: Preclinical

Molecular Formula: C22H24N4O

Molecular Weight: 360.46

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2cc(-c3nc4cc(C(C)(C)C)ccc4o3)c(N)nc2c1

Standard InChI:  InChI=1S/C22H24N4O/c1-22(2,3)14-7-9-19-18(11-14)25-21(27-19)16-10-13-6-8-15(26(4)5)12-17(13)24-20(16)23/h6-12H,1-5H3,(H2,23,24)

Standard InChI Key:  QFZBDSWXKXOZHT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5278212

    ---

Associated Targets(non-human)

Leishmania mexicana (936 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
J774.A1 (2436 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

Calculated Properties

Molecular Weight: 360.46Molecular Weight (Monoisotopic): 360.1950AlogP: 4.99#Rotatable Bonds: 2
Polar Surface Area: 68.18Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.85CX LogP: 4.92CX LogD: 4.81
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.55Np Likeness Score: -1.21

References

1. Hammill JT, Sviripa VM, Kril LM, Ortiz D, Fargo CM, Kim HS, Chen Y, Rector J, Rice AL, Domagalska MA, Begley KL, Liu C, Rangnekar VM, Dujardin JC, Watt DS, Landfear SM, Guy RK..  (2021)  Amino-Substituted 3-Aryl- and 3-Heteroarylquinolines as Potential Antileishmanial Agents.,  64  (16.0): [PMID:34355566] [10.1021/acs.jmedchem.1c00813]

Source