4-Methoxy-N-(3-phenethoxybenzyl)-N-(pyridin-4-ylmethyl)benzamide

ID: ALA4175496

PubChem CID: 135187641

Max Phase: Preclinical

Molecular Formula: C29H28N2O3

Molecular Weight: 452.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C29H28N2O3/c1-33-27-12-10-26(11-13-27)29(32)31(21-24-14-17-30-18-15-24)22-25-8-5-9-28(20-25)34-19-16-23-6-3-2-4-7-23/h2-15,17-18,20H,16,19,21-22H2,1H3

Standard InChI Key:  MYTLFXDCYDWWAZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.4378  -11.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459  -12.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6835  -11.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0964  -11.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5118  -11.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225  -12.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 15 26  1  0
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 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4175496

   ---

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: 452.55

Molecular Weight (Monoisotopic): 452.2100

AlogP: 5.55

#Rotatable Bonds: 10

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.08

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