3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-(4-morpholinopyrimidin-2-yl)indolin-2-one

ID: ALA4213885

PubChem CID: 129104149

Max Phase: Preclinical

Molecular Formula: C23H24N6O2

Molecular Weight: 416.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2ccc3c(c2)N(c2nccc(N4CCOCC4)n2)C(=O)C3(C)C)cn1

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

Standard InChI Key:  FLBCXONXVFHNGV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.2720  -11.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2702   -9.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4389  -13.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4508  -12.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1370  -13.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1229  -14.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8204  -14.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5365  -14.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5506  -13.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7340  -12.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4213885

   ---

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: 2.98

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -1.12

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