(E)-benzyl 5-hydroxy-1-(isopropylamino)-5-methyl-1-oxododec-2-en-2-ylcarbamate

ID: ALA4549067

PubChem CID: 59271255

Max Phase: Preclinical

Molecular Formula: C24H38N2O4

Molecular Weight: 418.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(C)(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)NC(C)C

Standard InChI:  InChI=1S/C24H38N2O4/c1-5-6-7-8-12-16-24(4,29)17-15-21(22(27)25-19(2)3)26-23(28)30-18-20-13-10-9-11-14-20/h9-11,13-15,19,29H,5-8,12,16-18H2,1-4H3,(H,25,27)(H,26,28)/b21-15+

Standard InChI Key:  QGPQNYASNUGYGJ-RCCKNPSSSA-N

Molfile:  

 
     RDKit          2D

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    7.9206   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062   -3.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7772   -4.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9251   -7.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7786   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -6.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351   -5.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -6.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 17  1  0
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 18 19  1  0
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  2 24  1  0
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  5 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549067

   benzyl N-[(E)-5-hydroxy-5-methyl-1-oxo-1-(propan-2-ylamino)dodec-2-en-2-yl]carbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.58

Molecular Weight (Monoisotopic): 418.2832

AlogP: 4.82

#Rotatable Bonds: 13

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.59

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -0.08

References

1.  (2012)  Small molecule inhibitors of ghrelin O-acyltransferase, 

Source

Source(1):

• Patent Bioactivity Data