2-((2-((4-(((2-((2-Acrylamidoethyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)methyl)phenyl)amino)-5-(trifluoromethyl)-pyrimidin-4-yl)amino)-N-methylbenzamide

ID: ALA4777260

PubChem CID: 162643259

Max Phase: Preclinical

Molecular Formula: C29H27F3N8O4

Molecular Weight: 608.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O

Standard InChI:  InChI=1S/C29H27F3N8O4/c1-3-21(41)34-12-13-35-22-23(25(43)24(22)42)36-14-16-8-10-17(11-9-16)38-28-37-15-19(29(30,31)32)26(40-28)39-20-7-5-4-6-18(20)27(44)33-2/h3-11,15,35-36H,1,12-14H2,2H3,(H,33,44)(H,34,41)(H2,37,38,39,40)

Standard InChI Key:  HTADFAXGWGDWNE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777260

   ---

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: 608.58

Molecular Weight (Monoisotopic): 608.2107

AlogP: 3.26

#Rotatable Bonds: 13

Polar Surface Area: 166.24

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.27

CX Basic pKa: 4.41

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: -1.14

References

1. Li B,Li Y,Tomkiewicz-Raulet C,Dao P,Lietha D,Yen-Pon E,Du Z,Coumoul X,Garbay C,Etheve-Quelquejeu M,Chen H.  (2020)  Design, Synthesis, and Biological Evaluation of Covalent Inhibitors of Focal Adhesion Kinase (FAK) against Human Malignant Glioblastoma.,  63  (21): [PMID:33119295] [10.1021/acs.jmedchem.0c01059]

Source

Source(1):

• Scientific Literature