N-(5-((4-(benzo[d]isoxazol-3-yl)pyrimidin-2-yl)amino)-4-(difluoromethoxy)-2-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)acrylamide

ID: ALA4538613

PubChem CID: 126667282

Max Phase: Preclinical

Molecular Formula: C26H27F2N7O3

Molecular Weight: 523.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3noc4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C

Standard InChI:  InChI=1S/C26H27F2N7O3/c1-5-23(36)30-18-14-19(22(37-25(27)28)15-20(18)35(4)13-12-34(2)3)32-26-29-11-10-17(31-26)24-16-8-6-7-9-21(16)38-33-24/h5-11,14-15,25H,1,12-13H2,2-4H3,(H,30,36)(H,29,31,32)

Standard InChI Key:  MZAITGJVRHSFJL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.7131   -6.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4538613

   ---

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: 523.54

Molecular Weight (Monoisotopic): 523.2143

AlogP: 4.75

#Rotatable Bonds: 11

Polar Surface Area: 108.65

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.18

CX Basic pKa: 8.86

CX LogP: 4.86

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.46

References

1. Zhou P, Chen G, Gao M, Wu J..  (2018)  Design, synthesis and evaluation of the osimertinib analogue (C-005) as potent EGFR inhibitor against NSCLC.,  26  (23-24): [PMID:30442506] [10.1016/j.bmc.2018.10.018]

Source

Source(1):

• Scientific Literature