4-[4-(1H-Imidazol-1-yl)butoxy]-3-methoxy-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

ID: ALA4282448

PubChem CID: 145980436

Max Phase: Preclinical

Molecular Formula: C31H31N7O3

Molecular Weight: 549.64

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)ccc1OCCCCn1ccnc1

Standard InChI:  InChI=1S/C31H31N7O3/c1-22-7-9-25(19-27(22)37-31-34-13-11-26(36-31)24-6-5-12-32-20-24)35-30(39)23-8-10-28(29(18-23)40-2)41-17-4-3-15-38-16-14-33-21-38/h5-14,16,18-21H,3-4,15,17H2,1-2H3,(H,35,39)(H,34,36,37)

Standard InChI Key:  QIPBRWXQEMBQCO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4282448

    ---

Associated Targets(Human)

K-562R (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lymphocyte (105 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABL1 Tclin Bcr/Abl fusion protein (1667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hmox1 Heme oxygenase 1 (289 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

Biocomponents

Calculated Properties

Molecular Weight: 549.64Molecular Weight (Monoisotopic): 549.2488AlogP: 5.91#Rotatable Bonds: 12
Polar Surface Area: 116.08Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.69CX Basic pKa: 6.53CX LogP: 4.76CX LogD: 4.72
Aromatic Rings: 5Heavy Atoms: 41QED Weighted: 0.18Np Likeness Score: -1.65

References

1. Sorrenti V, Pittalà V, Romeo G, Amata E, Dichiara M, Marrazzo A, Turnaturi R, Prezzavento O, Barbagallo I, Vanella L, Rescifina A, Floresta G, Tibullo D, Di Raimondo F, Intagliata S, Salerno L..  (2018)  Targeting heme Oxygenase-1 with hybrid compounds to overcome Imatinib resistance in chronic myeloid leukemia cell lines.,  158  [PMID:30261468] [10.1016/j.ejmech.2018.09.048]

Source