4-(4-{3-[4-(4-Bromo-phenylamino)-6-methoxy-quinazolin-7-yloxy]-propoxy}-phenyl)-[1,2]dithiole-3-thione

ID: ALA4777357

Chembl Id: CHEMBL4777357

PubChem CID: 162643790

Max Phase: Preclinical

Molecular Formula: C27H22BrN3O3S3

Molecular Weight: 612.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OCCCOc1ccc(-c2cssc2=S)cc1

Standard InChI:  InChI=1S/C27H22BrN3O3S3/c1-32-24-13-21-23(29-16-30-26(21)31-19-7-5-18(28)6-8-19)14-25(24)34-12-2-11-33-20-9-3-17(4-10-20)22-15-36-37-27(22)35/h3-10,13-16H,2,11-12H2,1H3,(H,29,30,31)

Standard InChI Key:  JLQDUPMLKZWICV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777357

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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: 612.60

Molecular Weight (Monoisotopic): 611.0007

AlogP: 8.51

#Rotatable Bonds: 10

Polar Surface Area: 65.50

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.65

CX LogP: 7.38

CX LogD: 7.38

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.10

Np Likeness Score: -0.75

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