N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-4-methoxy-2-(methyl(2-(methylthio)ethyl)amino)phenyl)acrylamide

ID: ALA4796376

PubChem CID: 162676308

Max Phase: Preclinical

Molecular Formula: C29H32N6O2S

Molecular Weight: 528.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCSC

Standard InChI:  InChI=1S/C29H32N6O2S/c1-5-28(36)31-23-16-24(27(37-3)17-26(23)34(2)14-15-38-4)33-29-30-13-12-22(32-29)21-18-35(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,31,36)(H,30,32,33)

Standard InChI Key:  OZOUACMZTRKIJD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4796376

   ---

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: 528.68

Molecular Weight (Monoisotopic): 528.2307

AlogP: 6.11

#Rotatable Bonds: 11

Polar Surface Area: 84.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.65

CX Basic pKa: 3.27

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.07

References

1. Li J,An B,Song X,Zhang Q,Chen C,Wei S,Fan R,Li X,Zou Y.  (2021)  Design, synthesis and biological evaluation of novel 2,4-diaryl pyrimidine derivatives as selective EGFR inhibitors.,  212  [PMID:33429247] [10.1016/j.ejmech.2020.113019]

Source

Source(1):

• Scientific Literature