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

ID: ALA4216732

PubChem CID: 129104160

Max Phase: Preclinical

Molecular Formula: C23H24N6O

Molecular Weight: 400.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24N6O/c1-15-25-11-17(12-26-15)16-6-7-18-19(10-16)29(22(30)23(18,2)3)21-14-24-13-20(27-21)28-8-4-5-9-28/h6-7,10-14H,4-5,8-9H2,1-3H3

Standard InChI Key:  BZFAIJMAGVZQDA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.8594  -17.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6930  -17.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773  -17.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7745  -16.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4308  -19.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483  -19.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601  -18.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463  -19.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433  -18.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200  -20.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132  -20.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1317  -20.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971  -19.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4216732

   ---

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: 400.49

Molecular Weight (Monoisotopic): 400.2012

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 75.11

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.84

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