8-Oxo-8-[N'-(2-phenoxy-acetyl)-hydrazino]-octanoic acid N'-(2-phenoxy-acetyl)-hydrazide

ID: ALA195275

PubChem CID: 11420013

Max Phase: Preclinical

Molecular Formula: C24H30N4O6

Molecular Weight: 470.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1

Standard InChI:  InChI=1S/C24H30N4O6/c29-21(25-27-23(31)17-33-19-11-5-3-6-12-19)15-9-1-2-10-16-22(30)26-28-24(32)18-34-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)

Standard InChI Key:  NARZHMQOGSVBOJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.1750   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042   -2.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1167   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667   -3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0250   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5417   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8292   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9667   -3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6875   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  1  1  0
  4  7  1  0
  5  8  1  0
  6 19  1  0
  7  6  1  0
  8  3  1  0
  9  2  2  0
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 21 17  2  0
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 23 18  2  0
 24 18  1  0
 25 20  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 29 22  2  0
 30 23  1  0
 31 24  2  0
 32 21  1  0
 33 29  1  0
 34 31  1  0
 33 32  2  0
 34 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA195275

   1-N',8-N'-bis(2-phenoxyacetyl)octanedihydrazide

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: 470.53

Molecular Weight (Monoisotopic): 470.2165

AlogP: 1.78

#Rotatable Bonds: 13

Polar Surface Area: 134.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.00

CX Basic pKa: ┄

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.69

References

1. García MA, Martín-Santamaría S, Cacho M, de la Llave FM, Julián M, Martínez A, de Pascual-Teresa B, Ramos A..  (2005)  Synthesis, biological evaluation, and three-dimensional quantitative structure-activity relationship study of small-molecule positive modulators of adrenomedullin.,  48  (12): [PMID:15943480] [10.1021/jm050021+]

Source

Source(1):

• Scientific Literature