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

ID: ALA4793333

Chembl Id: CHEMBL4793333

PubChem CID: 162673491

Max Phase: Preclinical

Molecular Formula: C27H22N4O5S3

Molecular Weight: 578.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc([N+](=O)[O-])cc3)ncnc2cc1OCCCOc1ccc(-c2cssc2=S)cc1

Standard InChI:  InChI=1S/C27H22N4O5S3/c1-34-24-13-21-23(28-16-29-26(21)30-18-5-7-19(8-6-18)31(32)33)14-25(24)36-12-2-11-35-20-9-3-17(4-10-20)22-15-38-39-27(22)37/h3-10,13-16H,2,11-12H2,1H3,(H,28,29,30)

Standard InChI Key:  SBNRVMRRLZKZTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793333

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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: 578.70

Molecular Weight (Monoisotopic): 578.0752

AlogP: 7.66

#Rotatable Bonds: 11

Polar Surface Area: 108.64

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.58

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.06

Np Likeness Score: -0.90

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