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

ID: ALA4787657

Chembl Id: CHEMBL4787657

PubChem CID: 162668052

Max Phase: Preclinical

Molecular Formula: C29H27N3O5S3

Molecular Weight: 593.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2ncnc3cc(OCCCOc4ccc(-c5cssc5=S)cc4)c(OC)cc23)cc1OC

Standard InChI:  InChI=1S/C29H27N3O5S3/c1-33-24-10-7-19(13-25(24)34-2)32-28-21-14-26(35-3)27(15-23(21)30-17-31-28)37-12-4-11-36-20-8-5-18(6-9-20)22-16-39-40-29(22)38/h5-10,13-17H,4,11-12H2,1-3H3,(H,30,31,32)

Standard InChI Key:  YGVJUDRLYCMUSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787657

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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: 593.75

Molecular Weight (Monoisotopic): 593.1113

AlogP: 7.77

#Rotatable Bonds: 12

Polar Surface Area: 83.96

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.66

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.09

Np Likeness Score: -0.65

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