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

ID: ALA4783884

Chembl Id: CHEMBL4783884

PubChem CID: 162665339

Max Phase: Preclinical

Molecular Formula: C20H18ClFN4OS2

Molecular Weight: 448.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCCSSCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1

Standard InChI:  InChI=1S/C20H18ClFN4OS2/c1-2-3-8-28-29-11-19(27)25-13-5-7-18-15(9-13)20(24-12-23-18)26-14-4-6-17(22)16(21)10-14/h2,4-7,9-10,12H,1,3,8,11H2,(H,25,27)(H,23,24,26)

Standard InChI Key:  NTWHDNBIISUYIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783884

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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: 448.98

Molecular Weight (Monoisotopic): 448.0595

AlogP: 6.06

#Rotatable Bonds: 9

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa: 3.99

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: -1.63

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