1-{2-[3-(3,3-Diphenyl-propylamino)-2-hydroxy-propoxy]-phenyl}-3-naphthalen-1-yl-propan-1-one

ID: ALA148201

PubChem CID: 11800669

Max Phase: Preclinical

Molecular Formula: C37H37NO3

Molecular Weight: 543.71

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCc1cccc2ccccc12)c1ccccc1OCC(O)CNCCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C37H37NO3/c39-32(26-38-25-24-34(28-12-3-1-4-13-28)29-14-5-2-6-15-29)27-41-37-21-10-9-20-35(37)36(40)23-22-31-18-11-17-30-16-7-8-19-33(30)31/h1-21,32,34,38-39H,22-27H2

Standard InChI Key:  AWALKBINULQLLD-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

CCRF-CEM/VCR-1000 (82 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABCB1 Tchem P-glycoprotein 1 (14716 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: 543.71Molecular Weight (Monoisotopic): 543.2773AlogP: 7.21#Rotatable Bonds: 14
Polar Surface Area: 58.56Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.42CX LogP: 7.53CX LogD: 5.53
Aromatic Rings: 5Heavy Atoms: 41QED Weighted: 0.11Np Likeness Score: -0.34

References

1. Fleischer R, Wiese M..  (2003)  Three-dimensional quantitative structure-activity relationship analysis of propafenone-type multidrug resistance modulators: influence of variable selection on test set predictivity.,  46  (23): [PMID:14584949] [10.1021/jm030876r]
2. Kaiser D, Terfloth L, Kopp S, Schulz J, de Laet R, Chiba P, Ecker GF, Gasteiger J..  (2007)  Self-organizing maps for identification of new inhibitors of P-glycoprotein.,  50  (7): [PMID:17352460] [10.1021/jm060604z]

Source