N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2((2-(dimethylamino)ethyl)sulfinyl)-4-methoxyphenyl)acrylamide

ID: ALA4796010

PubChem CID: 162674239

Max Phase: Preclinical

Molecular Formula: C29H32N6O3S

Molecular Weight: 544.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C

Standard InChI:  InChI=1S/C29H32N6O3S/c1-5-28(36)31-24-16-23(26(38-4)17-27(24)39(37)15-14-34(2)3)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:  MMDVQPKVFJGOII-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 35 22  1  0
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 29 37  1  0
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  7 39  1  0
M  CHG  2   7   1  39  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4796010

   ---

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: 544.68

Molecular Weight (Monoisotopic): 544.2257

AlogP: 4.98

#Rotatable Bonds: 11

Polar Surface Area: 107.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.63

CX Basic pKa: 7.46

CX LogP: 4.38

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.75

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