4-Methoxy-N-(pyridin-4-ylmethyl)-N-(3-((4-(trifluoromethyl)benzyl)oxy)benzyl)benzamide

ID: ALA4163324

PubChem CID: 135187669

Max Phase: Preclinical

Molecular Formula: C29H25F3N2O3

Molecular Weight: 506.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)cc1

Standard InChI:  InChI=1S/C29H25F3N2O3/c1-36-26-11-7-24(8-12-26)28(35)34(18-21-13-15-33-16-14-21)19-23-3-2-4-27(17-23)37-20-22-5-9-25(10-6-22)29(30,31)32/h2-17H,18-20H2,1H3

Standard InChI Key:  KHPIYKLJXXKAMD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4163324

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 506.52

Molecular Weight (Monoisotopic): 506.1817

AlogP: 6.53

#Rotatable Bonds: 9

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.30

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

Source(1):

• Scientific Literature