2-But-3-enyldisulfanyl-N-[4-(3-trifluoromethyl-phenylamino)-quinazolin-6-yl]-acetamide

ID: ALA4793412

Chembl Id: CHEMBL4793412

PubChem CID: 162674154

Max Phase: Preclinical

Molecular Formula: C21H19F3N4OS2

Molecular Weight: 464.54

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCCSSCC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1

Standard InChI:  InChI=1S/C21H19F3N4OS2/c1-2-3-9-30-31-12-19(29)27-16-7-8-18-17(11-16)20(26-13-25-18)28-15-6-4-5-14(10-15)21(22,23)24/h2,4-8,10-11,13H,1,3,9,12H2,(H,27,29)(H,25,26,28)

Standard InChI Key:  SJGIYEHXLUYUKK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4793412

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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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 464.54Molecular Weight (Monoisotopic): 464.0952AlogP: 6.29#Rotatable Bonds: 9
Polar Surface Area: 66.91Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.46CX Basic pKa: 3.98CX LogP: 5.54CX LogD: 5.54
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.22Np Likeness Score: -1.44

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