N-methyl-N-{3-[({2-[5-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]pyrimidin-5-yl}amino)methyl]pyridin-2-yl}methanesulfonamide

ID: ALA5279005

Max Phase: Preclinical

Molecular Formula: C22H25N7O2S

Molecular Weight: 451.56

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2[nH]c(-c3ncc(NCc4cccnc4N(C)S(C)(=O)=O)cn3)nc2c1

Standard InChI:  InChI=1S/C22H25N7O2S/c1-14(2)15-7-8-18-19(10-15)28-21(27-18)20-25-12-17(13-26-20)24-11-16-6-5-9-23-22(16)29(3)32(4,30)31/h5-10,12-14,24H,11H2,1-4H3,(H,27,28)

Standard InChI Key:  HJFKHTMVRLNXHM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.6844    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    1.1893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    1.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 30  1  0
 30 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279005

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.56

Molecular Weight (Monoisotopic): 451.1790

AlogP: 3.55

#Rotatable Bonds: 7

Polar Surface Area: 116.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.77

CX Basic pKa: 0.29

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.52

References

1. Sabnis RW..  (2023)  Novel Serine-Arginine Protein Kinase Inhibitors for Treating Cancer.,  14  (5): [PMID:37197468] [10.1021/acsmedchemlett.3c00132]

Source

Source(1):

• Scientific Literature