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

ID: ALA4740678

PubChem CID: 85090322

Max Phase: Preclinical

Molecular Formula: C25H25N3O3

Molecular Weight: 415.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1

Standard InChI:  InChI=1S/C25H25N3O3/c1-27-20-11-7-6-10-19(20)22(29)21-24(27)26-23(16-8-4-3-5-9-16)28(25(21)30)17-12-14-18(31-2)15-13-17/h6-7,10-16H,3-5,8-9H2,1-2H3

Standard InChI Key:  VDPJWVIWNFNUPS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740678

   2-Cyclohexyl-3-(4-methoxyphenyl)-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: 415.49

Molecular Weight (Monoisotopic): 415.1896

AlogP: 4.29

#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: 4.75

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.69

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