6-(3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindolin-1-yl)-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA4211925

PubChem CID: 129126781

Max Phase: Preclinical

Molecular Formula: C24H22N4O3

Molecular Weight: 414.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2)N(C)C(=O)CO4)C(=O)C3(C)C)cn1

Standard InChI:  InChI=1S/C24H22N4O3/c1-14-25-11-16(12-26-14)15-5-7-18-19(9-15)28(23(30)24(18,2)3)17-6-8-21-20(10-17)27(4)22(29)13-31-21/h5-12H,13H2,1-4H3

Standard InChI Key:  JPMJOWQKHQVHID-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.5263  -14.3126    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:

   

   ALA4211925

   ---

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): 414.1692

AlogP: 3.76

#Rotatable Bonds: 2

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

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: 0.64

Np Likeness Score: -0.70

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