ID: ALA5267785

Max Phase: Preclinical

Molecular Formula: C13H14ClN3O4S

Molecular Weight: 343.79

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NC(=O)CSc1nc(=O)c2c(CCCCCl)cc(=O)oc2[nH]1

Standard InChI:  InChI=1S/C13H14ClN3O4S/c14-4-2-1-3-7-5-9(19)21-12-10(7)11(20)16-13(17-12)22-6-8(15)18/h5H,1-4,6H2,(H2,15,18)(H,16,17,20)

Standard InChI Key:  BAPLLKKVCDZZQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -3.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  4  3  2  0
  5  4  1  0
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  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  2  0
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 10 11  2  0
  1 12  2  0
  8 13  1  0
  5 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END

Alternative Forms

  1. Parent:

    ALA5267785

    ---

Associated Targets(Human)

HCAR2 Tclin Hydroxycarboxylic acid receptor 2 (1903 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 343.79Molecular Weight (Monoisotopic): 343.0394AlogP: 1.02#Rotatable Bonds: 7
Polar Surface Area: 119.05Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 5.14CX Basic pKa: CX LogP: 0.61CX LogD: -0.42
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.34Np Likeness Score: -0.87

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source