4-Methoxy-N-(pyridin-4-ylmethyl)-N-(3-((tetrahydro-2H-pyran-4-yl)methoxy)benzyl)benzamide

ID: ALA4164865

PubChem CID: 135187640

Max Phase: Preclinical

Molecular Formula: C27H30N2O4

Molecular Weight: 446.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCOCC3)c2)cc1

Standard InChI:  InChI=1S/C27H30N2O4/c1-31-25-7-5-24(6-8-25)27(30)29(18-21-9-13-28-14-10-21)19-23-3-2-4-26(17-23)33-20-22-11-15-32-16-12-22/h2-10,13-14,17,22H,11-12,15-16,18-20H2,1H3

Standard InChI Key:  ARSHGCBSHPVUDZ-UHFFFAOYSA-N

Molfile:  

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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4164865

   ---

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: 446.55

Molecular Weight (Monoisotopic): 446.2206

AlogP: 4.74

#Rotatable Bonds: 9

Polar Surface Area: 60.89

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.22

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