5-(4-chlorophenyl)-9-(chlorophenylmethylene)-4-piprazino-2-methylthio-6,7,8,9-tetrahydropyrimido[4,5-b]quinoline

ID: ALA477658

PubChem CID: 44582601

Max Phase: Preclinical

Molecular Formula: C29H29Cl2N5S

Molecular Weight: 550.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSC1=Nc2nc3c(c(-c4ccc(Cl)cc4)c2C(N2CCNCC2)N1)CCC/C3=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H29Cl2N5S/c1-37-29-34-27-25(28(35-29)36-15-13-32-14-16-36)24(19-7-11-22(31)12-8-19)23-4-2-3-20(26(23)33-27)17-18-5-9-21(30)10-6-18/h5-12,17,28,32H,2-4,13-16H2,1H3,(H,33,34,35)/b20-17-

Standard InChI Key:  XCZILXVTMCCRHL-JZJYNLBNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA477658

   (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-4-piperazin-1-yl-4,6,7,8-tetrahydro-1H-pyrimido[4,5-b]quinoline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 550.56

Molecular Weight (Monoisotopic): 549.1521

AlogP: 6.79

#Rotatable Bonds: 3

Polar Surface Area: 52.55

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 8.05

CX LogD: 6.63

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -0.56

References

1. El-Gazzar AB, Youssef MM, Youssef AM, Abu-Hashem AA, Badria FA..  (2009)  Design and synthesis of azolopyrimidoquinolines, pyrimidoquinazolines as anti-oxidant, anti-inflammatory and analgesic activities.,  44  (2): [PMID:18462840] [10.1016/j.ejmech.2008.03.022]

Source

Source(1):

• Scientific Literature