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

ID: ALA5288263

Max Phase: Preclinical

Molecular Formula: C20H19ClN6O2S

Molecular Weight: 442.93

Names and Identifiers

Canonical SMILES:  CN(c1ncccc1CNc1ccc(-c2nc3cc(Cl)ccc3[nH]2)nc1)S(C)(=O)=O

Standard InChI:  InChI=1S/C20H19ClN6O2S/c1-27(30(2,28)29)20-13(4-3-9-22-20)11-23-15-6-8-17(24-12-15)19-25-16-7-5-14(21)10-18(16)26-19/h3-10,12,23H,11H2,1-2H3,(H,25,26)

Standard InChI Key:  KJVGRFQTNFUYNQ-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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    0.6799    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -1.1947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 19 18  2  0
 20 19  1  0
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 22 21  1  0
 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
  6 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5288263

   ---

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: 442.93

Molecular Weight (Monoisotopic): 442.0979

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 103.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: 2.16

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.93

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