3-Allyldisulfanyl-propionic acid 3-[4-(4-bromo-phenylamino)-6-methoxy-quinazolin-7-yloxy]-propyl ester

ID: ALA4780888

Chembl Id: CHEMBL4780888

PubChem CID: 162662364

Max Phase: Preclinical

Molecular Formula: C24H26BrN3O4S2

Molecular Weight: 564.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCSSCCC(=O)OCCCOc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OC

Standard InChI:  InChI=1S/C24H26BrN3O4S2/c1-3-12-33-34-13-9-23(29)32-11-4-10-31-22-15-20-19(14-21(22)30-2)24(27-16-26-20)28-18-7-5-17(25)6-8-18/h3,5-8,14-16H,1,4,9-13H2,2H3,(H,26,27,28)

Standard InChI Key:  YSOYIKTUNKRNSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780888

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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: 564.53

Molecular Weight (Monoisotopic): 563.0548

AlogP: 6.41

#Rotatable Bonds: 14

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.65

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.10

Np Likeness Score: -0.46

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