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

ID: ALA4744261

PubChem CID: 85090325

Max Phase: Preclinical

Molecular Formula: C23H20ClN3O2

Molecular Weight: 405.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(C3CCCC3)nc21

Standard InChI:  InChI=1S/C23H20ClN3O2/c1-26-18-12-5-4-11-17(18)20(28)19-22(26)25-21(14-7-2-3-8-14)27(23(19)29)16-10-6-9-15(24)13-16/h4-6,9-14H,2-3,7-8H2,1H3

Standard InChI Key:  SGRYPTZJTSUNHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.5530  -21.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5537  -22.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2690  -23.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7019  -23.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1367  -23.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2290  -24.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0372  -24.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4444  -23.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8879  -22.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2621  -21.9235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.2712  -24.0284    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:

   

   ALA4744261

   3-(3-Chlorophenyl)-2-cyclopentyl-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: 405.89

Molecular Weight (Monoisotopic): 405.1244

AlogP: 4.55

#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: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.03

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