11-(4-chlorophenyl)-7-(4-chlorophenylmethylene)-3-(2-thienyl)-2,3,7,8,9,10-hexahydroisoxazolo-[5'',4'':4',5']thiazolo[3',2':1,2]pyrimido[4,5-b]quinolin-12-one

Names and Identifiers

Canonical SMILES: Nc1ccc(/C=C2/CCCc3c2nc2nc4sc5c(n4c(=O)c2c3-c2ccc(Cl)cc2)ONC5c2cccs2)cc1

Standard InChI: InChI=1S/C31H22ClN5O2S2/c32-19-10-8-17(9-11-19)23-21-4-1-3-18(15-16-6-12-20(33)13-7-16)25(21)34-28-24(23)29(38)37-30-27(41-31(37)35-28)26(36-39-30)22-5-2-14-40-22/h2,5-15,26,36H,1,3-4,33H2/b18-15-

Standard InChI Key: BRQYBKRWVFUKAC-SDXDJHTJSA-N

Molfile:

     RDKit          2D

 41 48  0  0  0  0  0  0  0  0999 V2000
   13.7063   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7063   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4249   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4249   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1353   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1323   -1.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8459   -2.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438   -0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5618   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5585   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2713   -2.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9841   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9876   -0.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2700   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8457    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5614    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8450    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1355    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5612    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1341    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2722    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7696   -1.8759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4246   -2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1335   -3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1340   -4.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5637   -4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5654   -3.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8449   -4.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8482   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7655   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2497   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2565    0.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0395   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6498   -1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2877   -4.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5279   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2600   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8364   -2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4598   -1.3872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0417   -0.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8445    2.9149    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0
 19 17  2  0
 18 20  2  0
  3  6  1  0
 14 21  2  0
  5  4  1  0
 12 22  1  0
  5  6  2  0
  3 23  2  0
 23 24  1  0
 24 25  2  0
  1  2  1  0
 26 27  1  0
  1  4  1  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 24 29  1  0
 25 28  1  0
 28 26  2  0
 27 29  2  0
 12 13  1  0
 13 30  1  0
 22 31  1  0
 13 14  1  0
 30 31  2  0
  2  3  1  0
 30 32  1  0
  8 15  1  0
 31 33  1  0
 15 16  2  0
 33 34  1  0
  5  8  1  0
 17 41  1  0
 17 18  1  0
 26 35  1  0
 36 37  1  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  9 10  1  0
 34 36  2  0
 37 38  2  0
 38 39  1  0
 39 34  1  0
 15 20  1  0
 33 40  1  0
 32 40  1  0
M  END

Alternative Forms

Parent:

ALA448837
(15Z)-15-[(4-aminophenyl)methylidene]-20-(4-chlorophenyl)-7-thiophen-2-yl-5-oxa-9-thia-3,6,11,13-tetrazapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),4(8),10,13,19-pentaen-2-one

Associated Targets(non-human)

Kidney (678 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Brain (4256 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 596.14	Molecular Weight (Monoisotopic): 595.0903	AlogP: 7.13	#Rotatable Bonds: 3
Polar Surface Area: 94.54	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 3.97	CX LogP: 7.92	CX LogD: 7.92
Aromatic Rings: 6	Heavy Atoms: 41	QED Weighted: 0.21	Np Likeness Score: -0.92

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