4-Chloro-N-(3-(4-fluorophenethoxy)benzyl)-N-(pyridin-4-ylmethyl)benzamide

ID: ALA4175807

PubChem CID: 135187840

Max Phase: Preclinical

Molecular Formula: C28H24ClFN2O2

Molecular Weight: 474.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)cc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1

Standard InChI:  InChI=1S/C28H24ClFN2O2/c29-25-8-6-24(7-9-25)28(33)32(19-22-12-15-31-16-13-22)20-23-2-1-3-27(18-23)34-17-14-21-4-10-26(30)11-5-21/h1-13,15-16,18H,14,17,19-20H2

Standard InChI Key:  FBJCRXMJZDRJQE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.4723  -26.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711  -27.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792  -28.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8888  -27.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7168  -26.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1297  -27.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2558  -28.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2567  -28.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9666  -29.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6722  -28.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6636  -28.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9532  -27.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967  -23.2203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.3834  -29.2961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 32 27  1  0
 15 33  1  0
 30 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4175807

   ---

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: 474.96

Molecular Weight (Monoisotopic): 474.1510

AlogP: 6.34

#Rotatable Bonds: 9

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.49

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