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

ID: ALA4210157

PubChem CID: 129104129

Max Phase: Preclinical

Molecular Formula: C23H24N6O2

Molecular Weight: 416.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2ccc3c(c2)N(c2cncc(N4CCOCC4)n2)C(=O)C3(C)C)cn1

Standard InChI:  InChI=1S/C23H24N6O2/c1-15-25-11-17(12-26-15)16-4-5-18-19(10-16)29(22(30)23(18,2)3)21-14-24-13-20(27-21)28-6-8-31-9-7-28/h4-5,10-14H,6-9H2,1-3H3

Standard InChI Key:  MZSNRLOWZYPXOG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.4856   -6.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8991   -6.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4210157

   ---

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: 416.49

Molecular Weight (Monoisotopic): 416.1961

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 84.34

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -0.98

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