US9173869, 47

ID: ALA3982206

PubChem CID: 16722767

Max Phase: Preclinical

Molecular Formula: C25H32N2O4

Molecular Weight: 424.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CCC(=O)NC1CCCc2ccccc21)C(=O)c1cc(OC)cc(OC)c1

Standard InChI:  InChI=1S/C25H32N2O4/c1-4-13-27(25(29)19-15-20(30-2)17-21(16-19)31-3)14-12-24(28)26-23-11-7-9-18-8-5-6-10-22(18)23/h5-6,8,10,15-17,23H,4,7,9,11-14H2,1-3H3,(H,26,28)

Standard InChI Key:  ROZUQMUUSMFXPX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.5003   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0969    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6994   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2997   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3381   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6994   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964   -5.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -5.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4004   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 10  1  0
 19 14  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3982206

   3,5-dimethoxy-N-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]-N-propylbenzamide

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: 424.54

Molecular Weight (Monoisotopic): 424.2362

AlogP: 4.14

#Rotatable Bonds: 9

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.95

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -1.17

References

1.  (2015)  Mediators of hedgehog signaling pathways, compositions and uses related thereto, 

Source

Source(1):

• BindingDB Database