N-[4-(3-Bromo-phenylamino)-quinazolin-6-yl]-2-but-3-enyldisulfanyl-acetamide

ID: ALA4786129

Chembl Id: CHEMBL4786129

PubChem CID: 162668204

Max Phase: Preclinical

Molecular Formula: C20H19BrN4OS2

Molecular Weight: 475.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H19BrN4OS2/c1-2-3-9-27-28-12-19(26)24-16-7-8-18-17(11-16)20(23-13-22-18)25-15-6-4-5-14(21)10-15/h2,4-8,10-11,13H,1,3,9,12H2,(H,24,26)(H,22,23,25)

Standard InChI Key:  KDXDNOTVLLGLDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786129

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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: 475.44

Molecular Weight (Monoisotopic): 474.0184

AlogP: 6.03

#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: 3.98

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.22

Np Likeness Score: -1.33

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