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

ID: ALA4163763

PubChem CID: 135187678

Max Phase: Preclinical

Molecular Formula: C28H25N3O5

Molecular Weight: 483.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)cc1

Standard InChI:  InChI=1S/C28H25N3O5/c1-35-26-11-7-24(8-12-26)28(32)30(18-21-13-15-29-16-14-21)19-23-3-2-4-27(17-23)36-20-22-5-9-25(10-6-22)31(33)34/h2-17H,18-20H2,1H3

Standard InChI Key:  NXNMGQAIPQPWEJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  CHG  2  34   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4163763

   ---

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: 483.52

Molecular Weight (Monoisotopic): 483.1794

AlogP: 5.42

#Rotatable Bonds: 10

Polar Surface Area: 94.80

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.36

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