2-[4-(3-Oxo-3H-[1,2]dithiol-4-yl)-phenoxy]-N-[4-(3-trifluoromethyl-phenylamino)-quinazolin-6-yl]-acetamie

ID: ALA4791589

Chembl Id: CHEMBL4791589

PubChem CID: 162671649

Max Phase: Preclinical

Molecular Formula: C26H17F3N4O3S2

Molecular Weight: 554.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(-c2cssc2=O)cc1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1

Standard InChI:  InChI=1S/C26H17F3N4O3S2/c27-26(28,29)16-2-1-3-17(10-16)33-24-20-11-18(6-9-22(20)30-14-31-24)32-23(34)12-36-19-7-4-15(5-8-19)21-13-37-38-25(21)35/h1-11,13-14H,12H2,(H,32,34)(H,30,31,33)

Standard InChI Key:  FXWHQHVLSXRKQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791589

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 554.58

Molecular Weight (Monoisotopic): 554.0694

AlogP: 6.56

#Rotatable Bonds: 7

Polar Surface Area: 93.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.50

CX Basic pKa: 3.98

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -1.45

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

Source(1):

• Scientific Literature