US9253997, 99

ID: ALA3958734

PubChem CID: 53374571

Max Phase: Preclinical

Molecular Formula: C12H15N3O5

Molecular Weight: 281.27

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)NC[C@H](N)C(=O)O)cc1C(=O)O

Standard InChI:  InChI=1S/C12H15N3O5/c1-6-2-3-7(4-8(6)10(16)17)15-12(20)14-5-9(13)11(18)19/h2-4,9H,5,13H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1

Standard InChI Key:  WGVSAPYWOJGSHA-VIFPVBQESA-N

Molfile:  

     RDKit          2D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.3383   -1.3500    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
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024    2.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1394    1.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0969   -0.4636    0.0000 O   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
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -3.6026    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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END

Associated Targets(Human)

CASR Tclin Calcium sensing receptor (766 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: 281.27Molecular Weight (Monoisotopic): 281.1012AlogP: 0.23#Rotatable Bonds: 5
Polar Surface Area: 141.75Molecular Species: ZWITTERIONHBA: 4HBD: 5
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 1.61CX Basic pKa: 8.50CX LogP: -2.17CX LogD: -5.39
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.52Np Likeness Score: -0.95

References

1.  (2016)  Alkylamine derivative, 

Source

Source(1):