N-(3-fluoro-4-((6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-yl)amino)phenyl)benzamide

ID: ALA4540305

PubChem CID: 146180759

Max Phase: Preclinical

Molecular Formula: C29H30FN5O3

Molecular Weight: 515.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3F)ncnc2cc1OCC1CCN(C)CC1

Standard InChI:  InChI=1S/C29H30FN5O3/c1-35-12-10-19(11-13-35)17-38-27-16-25-22(15-26(27)37-2)28(32-18-31-25)34-24-9-8-21(14-23(24)30)33-29(36)20-6-4-3-5-7-20/h3-9,14-16,18-19H,10-13,17H2,1-2H3,(H,33,36)(H,31,32,34)

Standard InChI Key:  WQGIOCDYUFZQAY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  4  1  1  0
  5  6  1  0
  6  7  1  0
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 10 22  1  0
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 26 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540305

   ---

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: 515.59

Molecular Weight (Monoisotopic): 515.2333

AlogP: 5.49

#Rotatable Bonds: 8

Polar Surface Area: 88.61

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.13

CX LogP: 4.87

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -1.44

References

1. Li Q, Zhang T, Li S, Tong L, Li J, Su Z, Feng F, Sun D, Tong Y, Wang X, Zhao Z, Zhu L, Ding J, Li H, Xie H, Xu Y..  (2019)  Discovery of Potent and Noncovalent Reversible EGFR Kinase Inhibitors of EGFR^{L858R/T790M/C797S}.,  10  (6): [PMID:31223440] [10.1021/acsmedchemlett.8b00564]

Source

Source(1):

• Scientific Literature