N-methyl-N-{3-[({2-[5-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-2-yl]pyrimidin-5-yl}amino)methyl]pyridin-2-yl}methanesulfonamide

ID: ALA5277845

Max Phase: Preclinical

Molecular Formula: C23H23N9O2S

Molecular Weight: 489.57

Names and Identifiers

Canonical SMILES:  CN(c1ncccc1CNc1cnc(-c2nc3cc(-c4cnn(C)c4)ccc3[nH]2)nc1)S(C)(=O)=O

Standard InChI:  InChI=1S/C23H23N9O2S/c1-31-14-17(11-28-31)15-6-7-19-20(9-15)30-22(29-19)21-26-12-18(13-27-21)25-10-16-5-4-8-24-23(16)32(2)35(3,33)34/h4-9,11-14,25H,10H2,1-3H3,(H,29,30)

Standard InChI Key:  KRAVUGDDDABQSG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277845

   ---

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: 489.57

Molecular Weight (Monoisotopic): 489.1695

AlogP: 2.82

#Rotatable Bonds: 7

Polar Surface Area: 134.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.33

CX Basic pKa: 1.83

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.87

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