4-Methoxy-N-(3-(4-methylphenethoxy)benzyl)-N-(pyridin-4-ylmethyl)benzamide

ID: ALA4168301

PubChem CID: 135187683

Max Phase: Preclinical

Molecular Formula: C30H30N2O3

Molecular Weight: 466.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(C)cc3)c2)cc1

Standard InChI:  InChI=1S/C30H30N2O3/c1-23-6-8-24(9-7-23)16-19-35-29-5-3-4-26(20-29)22-32(21-25-14-17-31-18-15-25)30(33)27-10-12-28(34-2)13-11-27/h3-15,17-18,20H,16,19,21-22H2,1-2H3

Standard InChI Key:  VSIGYUWFJZZCKN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4168301

    ---

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: 466.58Molecular Weight (Monoisotopic): 466.2256AlogP: 5.86#Rotatable Bonds: 10
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: 5.71CX LogD: 5.71
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.29Np Likeness Score: -1.15

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