N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-4-methoxy-2-thiomorpholinophenyl)acrylamide

ID: ALA4758350

PubChem CID: 162656385

Max Phase: Preclinical

Molecular Formula: C29H30N6O2S

Molecular Weight: 526.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CCSCC1

Standard InChI:  InChI=1S/C29H30N6O2S/c1-3-28(36)31-23-16-24(27(37-2)17-26(23)34-12-14-38-15-13-34)33-29-30-11-10-22(32-29)21-18-35(19-8-9-19)25-7-5-4-6-20(21)25/h3-7,10-11,16-19H,1,8-9,12-15H2,2H3,(H,31,36)(H,30,32,33)

Standard InChI Key:  SEUPRPQSYFGJFS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758350

   ---

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: 526.67

Molecular Weight (Monoisotopic): 526.2151

AlogP: 5.86

#Rotatable Bonds: 8

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: 13.63

CX Basic pKa: 2.50

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.16

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