2-(benzyloxy)-1,2-diphenylethanone

ID: ALA2086866

PubChem CID: 13806931

Max Phase: Preclinical

Molecular Formula: C21H18O2

Molecular Weight: 302.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)C(OCc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C21H18O2/c22-20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)23-16-17-10-4-1-5-11-17/h1-15,21H,16H2

Standard InChI Key:  XVFXMRHAXWDKSU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.4974    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END

Alternative Forms

Associated Targets(Human)

CCF-STTG1 (114 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: 302.37Molecular Weight (Monoisotopic): 302.1307AlogP: 4.83#Rotatable Bonds: 6
Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.02CX LogD: 5.02
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.61Np Likeness Score: -0.43

References

1. Singh M, Schott JT, Leon MA, Granata RT, Dhah HK, Welles JA, Boyce MA, Oseni-Olalemi HS, Mordaunt CE, Vargas AJ, Patel NV, Maitra S..  (2012)  Design, synthesis and identification of a new class of triarylmethyl amine compounds as inhibitors of apolipoprotein E production.,  22  (19): [PMID:22959206] [10.1016/j.bmcl.2012.08.009]

Source