1-(4-Chlorophenyl)-3-(1-(6-methoxy-2-methylquinolin-4-yl)piperidin-4-yl)thiourea

ID: ALA3403274

Chembl Id: CHEMBL3403274

PubChem CID: 118729690

Max Phase: Preclinical

Molecular Formula: C23H25ClN4OS

Molecular Weight: 441.00

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(C)cc(N3CCC(NC(=S)Nc4ccc(Cl)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C23H25ClN4OS/c1-15-13-22(20-14-19(29-2)7-8-21(20)25-15)28-11-9-18(10-12-28)27-23(30)26-17-5-3-16(24)4-6-17/h3-8,13-14,18H,9-12H2,1-2H3,(H2,26,27,30)

Standard InChI Key:  SVUYKBAXBQFPGA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3403274

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Associated Targets(non-human)

gyrB DNA gyrase subunit B (445 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gyrB DNA gyrase subunit B (542 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gyrB DNA gyrase subunit B (290 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gyrB DNA gyrase subunit A/DNA gyrase subunit B (505 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Danio rerio (3092 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 441.00Molecular Weight (Monoisotopic): 440.1438AlogP: 5.16#Rotatable Bonds: 4
Polar Surface Area: 49.42Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.41CX Basic pKa: 8.71CX LogP: 4.64CX LogD: 3.43
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -1.71

References

1. Medapi B, Renuka J, Saxena S, Sridevi JP, Medishetti R, Kulkarni P, Yogeeswari P, Sriram D..  (2015)  Design and synthesis of novel quinoline-aminopiperidine hybrid analogues as Mycobacterium tuberculosis DNA gyraseB inhibitors.,  23  (9): [PMID:25801151] [10.1016/j.bmc.2015.03.004]

Source