N-(3-(cyclohexylmethoxy)benzyl)-4-methoxy-N-(pyridin-4-ylmethyl)benzamide

ID: ALA4167214

PubChem CID: 135187221

Max Phase: Preclinical

Molecular Formula: C28H32N2O3

Molecular Weight: 444.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCCCC3)c2)cc1

Standard InChI:  InChI=1S/C28H32N2O3/c1-32-26-12-10-25(11-13-26)28(31)30(19-22-14-16-29-17-15-22)20-24-8-5-9-27(18-24)33-21-23-6-3-2-4-7-23/h5,8-18,23H,2-4,6-7,19-21H2,1H3

Standard InChI Key:  VXGLUTQMWCVAHK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   25.5544  -13.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5532  -14.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2613  -14.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9709  -14.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9681  -13.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2595  -12.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6743  -12.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3835  -13.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0897  -12.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3866  -14.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7989  -13.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0866  -12.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7954  -11.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7927  -10.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0829  -10.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3744  -10.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3807  -11.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0958  -14.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0973  -15.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8057  -15.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5128  -15.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5071  -14.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7981  -14.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2118  -14.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9225  -14.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0788   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7844   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6272  -14.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3363  -14.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0389  -14.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0372  -13.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3266  -12.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6179  -13.3051    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
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 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
 22 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4167214

    ---

Associated Targets(Human)

KMS-11 (183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC2A1 Tchem Glucose transporter (14755 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: 444.58Molecular Weight (Monoisotopic): 444.2413AlogP: 5.89#Rotatable Bonds: 9
Polar Surface Area: 51.66Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.02CX LogP: 5.30CX LogD: 5.30
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.41Np Likeness Score: -1.17

References

1. Wei C, Bajpai R, Sharma H, Heitmeier M, Jain AD, Matulis SM, Nooka AK, Mishra RK, Hruz PW, Schiltz GE, Shanmugam M..  (2017)  Development of GLUT4-selective antagonists for multiple myeloma therapy.,  139  [PMID:28837922] [10.1016/j.ejmech.2017.08.029]

Source