N-[3-({[2-(5,7-difluoro-1H-1,3-benzodiazol-2-yl)pyrimidin-5-yl]amino}methyl)pyridin-2-yl]-N-methylmethanesulfonamide

ID: ALA5270173

Max Phase: Preclinical

Molecular Formula: C19H17F2N7O2S

Molecular Weight: 445.46

Names and Identifiers

Canonical SMILES:  CN(c1ncccc1CNc1cnc(-c2nc3cc(F)cc(F)c3[nH]2)nc1)S(C)(=O)=O

Standard InChI:  InChI=1S/C19H17F2N7O2S/c1-28(31(2,29)30)19-11(4-3-5-22-19)8-23-13-9-24-17(25-10-13)18-26-15-7-12(20)6-14(21)16(15)27-18/h3-7,9-10,23H,8H2,1-2H3,(H,26,27)

Standard InChI Key:  YWRJBQKYFMGYJH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -4.0857   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5665   -1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.0734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    1.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  0
  6 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5270173

   ---

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: 445.46

Molecular Weight (Monoisotopic): 445.1133

AlogP: 2.70

#Rotatable Bonds: 6

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: 8.00

CX Basic pKa: 0.23

CX LogP: 1.89

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.77

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