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

ID: ALA4799549

Chembl Id: CHEMBL4799549

PubChem CID: 162677073

Max Phase: Preclinical

Molecular Formula: C27H21ClFN3O3S3

Molecular Weight: 586.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCOc1ccc(-c2cssc2=S)cc1

Standard InChI:  InChI=1S/C27H21ClFN3O3S3/c1-33-24-12-19-23(30-15-31-26(19)32-17-5-8-22(29)21(28)11-17)13-25(24)35-10-2-9-34-18-6-3-16(4-7-18)20-14-37-38-27(20)36/h3-8,11-15H,2,9-10H2,1H3,(H,30,31,32)

Standard InChI Key:  CTIUWYMIJLMPST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799549

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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: 586.14

Molecular Weight (Monoisotopic): 585.0418

AlogP: 8.54

#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: 4.64

CX LogP: 7.36

CX LogD: 7.36

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.10

Np Likeness Score: -1.10

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