N-(4-(tert-butyl)phenyl)-2-(4-((6-(1-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl)amino)phenyl)acetamide

ID: ALA4854623

PubChem CID: 164616907

Max Phase: Preclinical

Molecular Formula: C28H28N6OS

Molecular Weight: 496.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)c3s2)cn1

Standard InChI:  InChI=1S/C28H28N6OS/c1-28(2,3)20-7-11-21(12-8-20)32-25(35)13-18-5-9-22(10-6-18)33-27-26-23(29-17-30-27)14-24(36-26)19-15-31-34(4)16-19/h5-12,14-17H,13H2,1-4H3,(H,32,35)(H,29,30,33)

Standard InChI Key:  CPIBIRNZZWUXGT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4854623

   ---

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: 496.64

Molecular Weight (Monoisotopic): 496.2045

AlogP: 6.31

#Rotatable Bonds: 6

Polar Surface Area: 84.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.88

References

1. Yan W, Zhang L, Lv F, Moccia M, Carlomagno F, Landry C, Santoro M, Gosselet F, Frett B, Li HY..  (2021)  Discovery of pyrazolo-thieno[3,2-d]pyrimidinylamino-phenyl acetamides as type-II pan-tropomyosin receptor kinase (TRK) inhibitors: Design, synthesis, and biological evaluation.,  216  [PMID:33652352] [10.1016/j.ejmech.2021.113265]

Source

Source(1):

• Scientific Literature