5-Bromo-3-[4-(1H-imidazol-1-yl)butoxy]-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

ID: ALA4279418

Chembl Id: CHEMBL4279418

PubChem CID: 145980310

Max Phase: Preclinical

Molecular Formula: C30H28BrN7O2

Molecular Weight: 598.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(Br)cc(OCCCCn3ccnc3)c2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C30H28BrN7O2/c1-21-6-7-25(18-28(21)37-30-34-10-8-27(36-30)22-5-4-9-32-19-22)35-29(39)23-15-24(31)17-26(16-23)40-14-3-2-12-38-13-11-33-20-38/h4-11,13,15-20H,2-3,12,14H2,1H3,(H,35,39)(H,34,36,37)

Standard InChI Key:  ODDAJRQAOICOFN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4279418

    ---

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
HMOX1 Tchem Heme oxygenase 1 (32 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

Calculated Properties

Molecular Weight: 598.51Molecular Weight (Monoisotopic): 597.1488AlogP: 6.66#Rotatable Bonds: 11
Polar Surface Area: 106.85Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.69CX Basic pKa: 6.54CX LogP: 5.68CX LogD: 5.64
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.16Np Likeness Score: -1.87

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