4-[(Benzyloxy)methyl]-2-(4-chlorophenyl)-6-methylquinoline

ID: ALA4569654

PubChem CID: 155550443

Max Phase: Preclinical

Molecular Formula: C24H20ClNO

Molecular Weight: 373.88

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(-c3ccc(Cl)cc3)cc(COCc3ccccc3)c2c1

Standard InChI:  InChI=1S/C24H20ClNO/c1-17-7-12-23-22(13-17)20(16-27-15-18-5-3-2-4-6-18)14-24(26-23)19-8-10-21(25)11-9-19/h2-14H,15-16H2,1H3

Standard InChI Key:  UYPSTONMEKGXEL-UHFFFAOYSA-N

Molfile:  

 
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    8.5560  -18.6386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4569654

    ---

Associated Targets(Human)

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 373.88Molecular Weight (Monoisotopic): 373.1233AlogP: 6.58#Rotatable Bonds: 5
Polar Surface Area: 22.12Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.79CX LogP: 6.88CX LogD: 6.88
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.39Np Likeness Score: -1.06

References

1. Vyas VK, Qureshi G, Oza D, Patel H, Parmar K, Patel P, Ghate MD..  (2019)  Synthesis of 2-,4,-6-, and/or 7-substituted quinoline derivatives as human dihydroorotate dehydrogenase (hDHODH) inhibitors and anticancer agents: 3D QSAR-assisted design.,  29  (7): [PMID:30738663] [10.1016/j.bmcl.2019.01.038]

Source