3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(6-(2-oxopyrrolidin-1-yl)pyrazin-2-yl)indolin-2-one

ID: ALA4205790

PubChem CID: 129104124

Max Phase: Preclinical

Molecular Formula: C23H22N6O2

Molecular Weight: 414.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2ccc3c(c2)N(c2cncc(N4CCCC4=O)n2)C(=O)C3(C)C)cn1

Standard InChI:  InChI=1S/C23H22N6O2/c1-14-25-10-16(11-26-14)15-6-7-17-18(9-15)29(22(31)23(17,2)3)20-13-24-12-19(27-20)28-8-4-5-21(28)30/h6-7,9-13H,4-5,8H2,1-3H3

Standard InChI Key:  AEENHDGSIRJASM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.9038  -10.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -8.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761  -10.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617  -10.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3670  -12.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914  -12.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033  -11.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961  -12.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321  -11.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705  -13.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712  -13.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937  -13.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540  -12.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388  -11.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4205790

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.47

Molecular Weight (Monoisotopic): 414.1804

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 92.18

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -0.73

References

1. Rosse G..  (2017)  Indolinone Inhibitors of ENT1 for the Treatment of Schizophrenia.,  8  (10): [PMID:29057039] [10.1021/acsmedchemlett.7b00378]

Source

Source(1):

• Scientific Literature