3,3-dimethyl-1-(5-(2-methyl-1H-imidazol-1-yl)pyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indolin-2-one

ID: ALA4203736

PubChem CID: 129126865

Max Phase: Preclinical

Molecular Formula: C23H21N7O

Molecular Weight: 411.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2ccc3c(c2)N(c2cnc(-n4ccnc4C)cn2)C(=O)C3(C)C)cn1

Standard InChI:  InChI=1S/C23H21N7O/c1-14-25-10-17(11-26-14)16-5-6-18-19(9-16)30(22(31)23(18,3)4)21-13-27-20(12-28-21)29-8-7-24-15(29)2/h5-13H,1-4H3

Standard InChI Key:  PBZHRILHADNSNO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.5894  -15.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9219  -16.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1641  -16.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9812  -16.8944    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:

   

   ALA4203736

   ---

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: 411.47

Molecular Weight (Monoisotopic): 411.1808

AlogP: 3.69

#Rotatable Bonds: 3

Polar Surface Area: 89.69

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.40

CX LogP: 2.72

CX LogD: 2.68

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.94

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