N-(4-((3-chloro-2-fluorophenyl)amino)-7-((1-(3-(hydroxyamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)methoxy)quinazolin-6-yl)acrylamide

ID: ALA4759697

Chembl Id: CHEMBL4759697

PubChem CID: 162658520

Max Phase: Preclinical

Molecular Formula: C23H20ClFN8O4

Molecular Weight: 526.92

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCC(=O)NO)nn1

Standard InChI:  InChI=1S/C23H20ClFN8O4/c1-2-20(34)28-18-8-14-17(26-12-27-23(14)29-16-5-3-4-15(24)22(16)25)9-19(18)37-11-13-10-33(32-30-13)7-6-21(35)31-36/h2-5,8-10,12,36H,1,6-7,11H2,(H,28,34)(H,31,35)(H,26,27,29)

Standard InChI Key:  HWBDLOPOEYLRKK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4759697

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Associated Targets(Human)

NCI-H1975 (4994 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-431 (6446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-BR-3 (5175 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H838 (81 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FHC (113 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: 526.92Molecular Weight (Monoisotopic): 526.1280AlogP: 3.36#Rotatable Bonds: 10
Polar Surface Area: 156.18Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.89CX Basic pKa: 4.29CX LogP: 2.80CX LogD: 2.79
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.14Np Likeness Score: -1.71

References

1. Zhao L,Fan T,Shi Z,Ding C,Zhang C,Yuan Z,Sun Q,Tan C,Chu B,Jiang Y.  (2021)  Design, synthesis and evaluation of novel ErbB/HDAC multitargeted inhibitors with selectivity in EGFR mutant cell lines.,  213  [PMID:33493830] [10.1016/j.ejmech.2021.113173]

Source