2-isobutyl-10-methyl-3-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione

ID: ALA4760355

PubChem CID: 85090335

Max Phase: Preclinical

Molecular Formula: C22H21N3O2

Molecular Weight: 359.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccccc1

Standard InChI:  InChI=1S/C22H21N3O2/c1-14(2)13-18-23-21-19(22(27)25(18)15-9-5-4-6-10-15)20(26)16-11-7-8-12-17(16)24(21)3/h4-12,14H,13H2,1-3H3

Standard InChI Key:  BOHIDHFZQOGFHD-UHFFFAOYSA-N

Molfile:  

 
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   23.5843  -10.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4256   -8.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2727   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2972  -10.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3013  -11.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5889  -11.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4378  -11.3163    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:

   

   ALA4760355

   10-Methyl-2-(2-methylpropyl)-3-phenylpyrimido[4,5-b]quinoline-4,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 359.43

Molecular Weight (Monoisotopic): 359.1634

AlogP: 3.44

#Rotatable Bonds: 3

Polar Surface Area: 56.89

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.83

References

1. Luderman KD,Jain P,Benjamin Free R,Conroy JL,Aubé J,Sibley DR,Frankowski KJ.  (2021)  Development of pyrimidone D1 dopamine receptor positive allosteric modulators.,  31  [PMID:33221389] [10.1016/j.bmcl.2020.127696]

Source

Source(1):

• Scientific Literature