N-(3-oxo-3-{[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino}-1-phenylpropyl)benzamide

ID: ALA3717117

PubChem CID: 69519614

Max Phase: Preclinical

Molecular Formula: C28H29N3O3

Molecular Weight: 455.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)NC1CCCc2ccccc21

Standard InChI:  InChI=1S/C28H29N3O3/c32-26(29-19-27(33)30-24-17-9-15-20-10-7-8-16-23(20)24)18-25(21-11-3-1-4-12-21)31-28(34)22-13-5-2-6-14-22/h1-8,10-14,16,24-25H,9,15,17-19H2,(H,29,32)(H,30,33)(H,31,34)

Standard InChI Key:  UBJQFSYLHHPXKB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2112    9.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   10.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151   11.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   12.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   12.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   10.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   11.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   12.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    9.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   14.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229   14.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4193   14.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141   12.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1125   11.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
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 19 24  1  0
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 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3717117

   N-[3-oxo-3-[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-1-phenylpropyl]benzamide

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: 455.56

Molecular Weight (Monoisotopic): 455.2209

AlogP: 3.86

#Rotatable Bonds: 8

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -0.86

References

1.  (2007)  Tao Kinase Modulators And Method Of Use, 

Source

Source(1):

• Patent Bioactivity Data