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

ID: ALA4789255

PubChem CID: 85090329

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O2

Molecular Weight: 419.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(Cl)cc3)c(C3CCCCC3)nc21

Standard InChI:  InChI=1S/C24H22ClN3O2/c1-27-19-10-6-5-9-18(19)21(29)20-23(27)26-22(15-7-3-2-4-8-15)28(24(20)30)17-13-11-16(25)12-14-17/h5-6,9-15H,2-4,7-8H2,1H3

Standard InChI Key:  NJHFAARZJJDXBG-UHFFFAOYSA-N

Molfile:  

 
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   19.9797   -3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4121   -3.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1202   -2.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3936   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2459   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8404   -3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8445   -4.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5576   -5.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2712   -4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2672   -3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5495   -3.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555   -0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9819   -4.6614    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:

   

   ALA4789255

   3-(4-Chlorophenyl)-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: 419.91

Molecular Weight (Monoisotopic): 419.1401

AlogP: 4.94

#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: 5.51

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

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