6-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-2-((6-methylpyridin-2-yl)methyl)isoindolin-1-one

ID: ALA4528740

PubChem CID: 155545110

Max Phase: Preclinical

Molecular Formula: C23H21N7O

Molecular Weight: 411.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN2Cc3ccc(-c4ccnc(Nc5ccnn5C)n4)cc3C2=O)n1

Standard InChI:  InChI=1S/C23H21N7O/c1-15-4-3-5-18(26-15)14-30-13-17-7-6-16(12-19(17)22(30)31)20-8-10-24-23(27-20)28-21-9-11-25-29(21)2/h3-12H,13-14H2,1-2H3,(H,24,27,28)

Standard InChI Key:  ROTZVNUCYACLSL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.8404  -16.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0323  -15.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803  -15.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7263  -14.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256  -15.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608  -17.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163  -18.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335  -18.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830  -17.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823  -17.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7777  -15.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 30  1  0
 22 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528740

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 411.47

Molecular Weight (Monoisotopic): 411.1808

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 88.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: 4.85

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.50

References

1. Ji D, Zhang L, Zhu Q, Bai Y, Wu Y, Xu Y..  (2019)  Discovery of potent, orally bioavailable ERK1/2 inhibitors with isoindolin-1-one structure by structure-based drug design.,  164  [PMID:30605831] [10.1016/j.ejmech.2018.12.040]

Source

Source(1):

• Scientific Literature