2-cyclohexyl-10-methyl-3-p-tolylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione

ID: ALA4762375

PubChem CID: 85090333

Max Phase: Preclinical

Molecular Formula: C25H25N3O2

Molecular Weight: 399.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1

Standard InChI:  InChI=1S/C25H25N3O2/c1-16-12-14-18(15-13-16)28-23(17-8-4-3-5-9-17)26-24-21(25(28)30)22(29)19-10-6-7-11-20(19)27(24)2/h6-7,10-15,17H,3-5,8-9H2,1-2H3

Standard InChI Key:  AYWKCNXUVSVHMI-UHFFFAOYSA-N

Molfile:  

 
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   14.2163   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2408   -3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2448   -4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9579   -5.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6717   -4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6675   -3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9499   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3560   -0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -4.7243    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:

   

   ALA4762375

   2-Cyclohexyl-10-methyl-3-(4-methylphenyl)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: 399.49

Molecular Weight (Monoisotopic): 399.1947

AlogP: 4.59

#Rotatable Bonds: 2

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: 5.42

CX LogD: 5.42

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.80

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