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

ID: ALA4764398

PubChem CID: 85090331

Max Phase: Preclinical

Molecular Formula: C25H24ClN3O3

Molecular Weight: 449.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl

Standard InChI:  InChI=1S/C25H24ClN3O3/c1-28-19-11-7-6-10-17(19)22(30)21-24(28)27-23(15-8-4-3-5-9-15)29(25(21)31)16-12-13-20(32-2)18(26)14-16/h6-7,10-15H,3-5,8-9H2,1-2H3

Standard InChI Key:  MNPXMWJDPQJNRW-UHFFFAOYSA-N

Molfile:  

 
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   14.8685  -10.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816  -11.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2952  -10.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2911   -9.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5735   -9.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9796   -7.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6982   -7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9951   -8.6798    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0059  -10.7840    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:

   

   ALA4764398

   3-(3-Chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[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: 449.94

Molecular Weight (Monoisotopic): 449.1506

AlogP: 4.95

#Rotatable Bonds: 3

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: 5.36

CX LogD: 5.36

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.89

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