N-(2-((2-((4-((5-Chloro-4-(((2-(N-methylmethylsulfonamido)-pyridin-3-yl)methyl)amino)pyrimidin-2-yl)amino)benzyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)ethyl)acrylamide

ID: ALA4751164

PubChem CID: 162650767

Max Phase: Preclinical

Molecular Formula: C28H30ClN9O5S

Molecular Weight: 640.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)cc2)c(=O)c1=O

Standard InChI:  InChI=1S/C28H30ClN9O5S/c1-4-21(39)30-12-13-31-22-23(25(41)24(22)40)33-14-17-7-9-19(10-8-17)36-28-35-16-20(29)26(37-28)34-15-18-6-5-11-32-27(18)38(2)44(3,42)43/h4-11,16,31,33H,1,12-15H2,2-3H3,(H,30,39)(H2,34,35,36,37)

Standard InChI Key:  COBUBKXVXDHVBG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4751164

   ---

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: 640.13

Molecular Weight (Monoisotopic): 639.1779

AlogP: 2.20

#Rotatable Bonds: 15

Polar Surface Area: 187.41

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.49

CX Basic pKa: 4.54

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.07

Np Likeness Score: -1.23

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