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

ID: ALA4756163

PubChem CID: 85090338

Max Phase: Preclinical

Molecular Formula: C23H23N3O3

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1

Standard InChI:  InChI=1S/C23H23N3O3/c1-14(2)13-19-24-22-20(21(27)17-7-5-6-8-18(17)25(22)3)23(28)26(19)15-9-11-16(29-4)12-10-15/h5-12,14H,13H2,1-4H3

Standard InChI Key:  KBAXOGFMEONMFW-UHFFFAOYSA-N

Molfile:  

 
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   24.3989  -17.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4030  -18.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6905  -18.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5147  -14.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2336  -14.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5392  -18.0294    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:

   

   ALA4756163

   3-(4-Methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[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: 389.46

Molecular Weight (Monoisotopic): 389.1739

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 66.12

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.81

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