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N-[4-(3-Chloro-4-fluoro-phenylamino)-quinazolin-6-yl]-2-[4-(3-oxo-3H-[1,2]dithiol-4-yl)-phenoxy]-acetamide

ID: ALA4784389

Chembl Id: CHEMBL4784389

PubChem CID: 162666122

Max Phase: Preclinical

Molecular Formula: C25H16ClFN4O3S2

Molecular Weight: 539.01

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(-c2cssc2=O)cc1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1

Standard InChI:  InChI=1S/C25H16ClFN4O3S2/c26-20-10-16(3-7-21(20)27)31-24-18-9-15(4-8-22(18)28-13-29-24)30-23(32)11-34-17-5-1-14(2-6-17)19-12-35-36-25(19)33/h1-10,12-13H,11H2,(H,30,32)(H,28,29,31)

Standard InChI Key:  KIGCXHDVUKZSOW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4784389

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Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Egfr Epidermal growth factor receptor erbB1 (106 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

Calculated Properties

Molecular Weight: 539.01Molecular Weight (Monoisotopic): 538.0336AlogP: 6.33#Rotatable Bonds: 7
Polar Surface Area: 93.21Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.50CX Basic pKa: 3.98CX LogP: 5.84CX LogD: 5.84
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.24Np Likeness Score: -1.60

References

1. Zheng YG,Zhang WQ,Meng L,Wu XQ,Zhang L,An L,Li CL,Gao CY,Xu L,Liu Y.  (2020)  Design, synthesis and biological evaluation of 4-aniline quinazoline derivatives conjugated with hydrogen sulfide (HS) donors as potent EGFR inhibitors against L858R resistance mutation.,  202  [PMID:32619886] [10.1016/j.ejmech.2020.112522]

Source