SID50110686

ID: ALA1604936

PubChem CID: 24867793

Max Phase: Preclinical

Molecular Formula: C20H27NO5

Molecular Weight: 361.44

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CC[C@@](C(C)=O)(C(=O)OC)C(NC(=O)OC(C)(C)C)c1ccccc1

Standard InChI:  InChI=1S/C20H27NO5/c1-7-13-20(14(2)22,17(23)25-6)16(15-11-9-8-10-12-15)21-18(24)26-19(3,4)5/h7-12,16H,1,13H2,2-6H3,(H,21,24)/t16?,20-/m0/s1

Standard InChI Key:  UONKJCRAUUTGRR-FZCLLLDFSA-N

Molfile:  

     RDKit          2D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -1.2570   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    0.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    1.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 22  1  0
  2 10  2  0
  3 11  2  0
  4 13  1  0
  4 20  1  0
  5 13  2  0
  8  6  1  0
  6 13  1  0
  7  8  1  0
  7 10  1  1
  7 11  1  0
  7 12  1  6
  8  9  1  0
  9 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 14 18  1  0
 15 19  2  0
 17 23  2  0
 18 21  2  0
 19 21  1  0
 20 24  1  0
 20 25  1  0
 20 26  1  0
M  END

Associated Targets(Human)

MAPT Tclin Microtubule-associated protein tau (95507 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: 361.44Molecular Weight (Monoisotopic): 361.1889AlogP: 3.58#Rotatable Bonds: 7
Polar Surface Area: 81.70Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.81CX Basic pKa: CX LogP: 3.72CX LogD: 3.72
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.46Np Likeness Score: -0.21

References

1. PubChem BioAssay data set, 

Source

Source(1):