US8912224, 345

ID: ALA3662020

PubChem CID: 71292898

Max Phase: Preclinical

Molecular Formula: C22H23N2O7PS

Molecular Weight: 490.47

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCOP(=O)(O)O)s3)ccc2O1

Standard InChI:  InChI=1S/C22H23N2O7PS/c1-14-4-2-3-5-17(14)19-8-6-15-12-16(7-9-18(15)31-19)30-22-24-13-20(33-22)21(25)23-10-11-29-32(26,27)28/h2-5,7,9,12-13,19H,6,8,10-11H2,1H3,(H,23,25)(H2,26,27,28)/t19-/m0/s1

Standard InChI Key:  UZLPFCIFXVIRKX-IBGZPJMESA-N

Molfile:  

     RDKit          2D

 33 36  0  0  1  0  0  0  0  0999 V2000
    1.5630   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506    1.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8505    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298   -0.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6977   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8905   -2.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096   -3.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4124   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243   -6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271   -7.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2389   -8.8034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209   -9.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -9.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0462   -8.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 13 30  2  0
 30 31  1  0
 31 32  2  0
 32 11  1  0
 32 33  1  0
 33  8  1  0
M  END

Associated Targets(Human)

SLC8A1 Tchem Sodium/calcium exchanger 1 (416 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 490.47Molecular Weight (Monoisotopic): 490.0964AlogP: 4.15#Rotatable Bonds: 8
Polar Surface Area: 127.21Molecular Species: ACIDHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 1.53CX Basic pKa: CX LogP: 3.83CX LogD: 0.57
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.32Np Likeness Score: -0.30

References

1.  (2014)  Substituted 2-(chroman-6-yloxy)-thiazoles and their use as pharmaceuticals, 

Source

Source(1):