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

ID: ALA4787277

Chembl Id: CHEMBL4787277

PubChem CID: 162667840

Max Phase: Preclinical

Molecular Formula: C28H22F3N3O3S3

Molecular Weight: 601.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3cccc(C(F)(F)F)c3)ncnc2cc1OCCCOc1ccc(-c2cssc2=S)cc1

Standard InChI:  InChI=1S/C28H22F3N3O3S3/c1-35-24-13-21-23(32-16-33-26(21)34-19-5-2-4-18(12-19)28(29,30)31)14-25(24)37-11-3-10-36-20-8-6-17(7-9-20)22-15-39-40-27(22)38/h2,4-9,12-16H,3,10-11H2,1H3,(H,32,33,34)

Standard InChI Key:  UBEBVJJYWGRTOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787277

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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: 601.70

Molecular Weight (Monoisotopic): 601.0775

AlogP: 8.77

#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: 7.49

CX LogD: 7.49

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -0.94

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