N-methyl-N-[3-({[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrimidin-5-yl]amino}methyl)pyridin-2-yl]methanesulfonamide

ID: ALA5284522

Max Phase: Preclinical

Molecular Formula: C20H21N7O2S

Molecular Weight: 423.50

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(-c3ncc(NCc4cccnc4N(C)S(C)(=O)=O)cn3)[nH]c2c1

Standard InChI:  InChI=1S/C20H21N7O2S/c1-13-6-7-16-17(9-13)26-19(25-16)18-23-11-15(12-24-18)22-10-14-5-4-8-21-20(14)27(2)30(3,28)29/h4-9,11-12,22H,10H2,1-3H3,(H,25,26)

Standard InChI Key:  GQWLGJJHBGWKLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.6592   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.3842   -0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9143   -0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1521   -1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3911   -1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.3588    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    1.7880    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
   -4.8004    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 22  2  0
 18 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
  1 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284522

   ---

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: 423.50

Molecular Weight (Monoisotopic): 423.1477

AlogP: 2.73

#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: 9.76

CX Basic pKa: 0.25

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.70

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