(R)-2-(1-(3-chlorophenyl)-2-hydroxyethyl)-6-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)isoindolin-1-one

ID: ALA4517851

PubChem CID: 146634283

Max Phase: Preclinical

Molecular Formula: C24H21ClN6O2

Molecular Weight: 460.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N([C@@H](CO)c3cccc(Cl)c3)C4)n2)cn1

Standard InChI:  InChI=1S/C24H21ClN6O2/c1-30-13-19(11-27-30)28-24-26-8-7-21(29-24)15-5-6-17-12-31(23(33)20(17)10-15)22(14-32)16-3-2-4-18(25)9-16/h2-11,13,22,32H,12,14H2,1H3,(H,26,28,29)/t22-/m0/s1

Standard InChI Key:  BPOZAQHOAURPCX-QFIPXVFZSA-N

Molfile:  

 
     RDKit          2D

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   36.0768   -9.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5219   -9.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2845   -7.2338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.8614   -9.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4104  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517851

   ---

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: 460.93

Molecular Weight (Monoisotopic): 460.1415

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 96.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: 1.91

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.44

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