N-(4-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methylcarbamoyl)phenyl)-5-methylfuran-2-carboxamide

ID: ALA3752054

PubChem CID: 71622125

Max Phase: Preclinical

Molecular Formula: C26H28N2O5

Molecular Weight: 448.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1

Standard InChI:  InChI=1S/C26H28N2O5/c1-18-3-12-23(33-18)25(30)28-21-8-4-19(5-9-21)24(29)27-17-26(13-15-32-16-14-26)20-6-10-22(31-2)11-7-20/h3-12H,13-17H2,1-2H3,(H,27,29)(H,28,30)

Standard InChI Key:  UKLWMTAVXDIMIA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.0312   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1988    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4943   -2.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0981    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4011    2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1034    3.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006    3.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7010    4.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  2  0
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 11 12  2  0
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 13 14  2  0
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 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 24  1  0
 21 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
  5 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3752054

   N-(4-(((4-(4-Methoxyphenyl)oxan-4-Yl)methyl)carbamoyl)phenyl)-5-Methylfuran-2-Carboxamide

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: 448.52

Molecular Weight (Monoisotopic): 448.1998

AlogP: 4.33

#Rotatable Bonds: 7

Polar Surface Area: 89.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.33

References

1. Haikarainen T, Waaler J, Ignatev A, Nkizinkiko Y, Venkannagari H, Obaji E, Krauss S, Lehtiö L..  (2016)  Development and structural analysis of adenosine site binding tankyrase inhibitors.,  26  (2): [PMID:26706174] [10.1016/j.bmcl.2015.12.018]

Source

Source(1):

• Scientific Literature