10-Oxo-10-[N'-(2-phenoxy-acetyl)-hydrazino]-decanoic acid N'-(2-phenoxy-acetyl)-hydrazide

ID: ALA192683

PubChem CID: 11306563

Max Phase: Preclinical

Molecular Formula: C26H34N4O6

Molecular Weight: 498.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H34N4O6/c31-23(27-29-25(33)19-35-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(32)28-30-26(34)20-36-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)

Standard InChI Key:  PCQLCHOJTFKNTO-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
    9.8292   -2.4792    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
    8.4042   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -2.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167   -2.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -3.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500   -1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -3.3042    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
   11.2625   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.5167    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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    6.9750   -2.4875    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
    5.5417   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4000   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
 10  1  2  0
 11  5  2  0
 12  6  2  0
 13  1  1  0
 14  2  1  0
 15 14  1  0
 16 13  1  0
 17 16  1  0
 18 15  1  0
 19 26  1  0
 20  5  1  0
 21 17  2  0
 22 17  1  0
 23 18  2  0
 24 18  1  0
 25 20  1  0
 26 29  1  0
 27 28  1  0
 28 25  1  0
 29 30  1  0
 30 27  1  0
 31 24  2  0
 32 21  1  0
 33 22  2  0
 34 23  1  0
 35 33  1  0
 36 31  1  0
 35 32  2  0
 36 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA192683

   1-N',10-N'-bis(2-phenoxyacetyl)decanedihydrazide

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: 498.58

Molecular Weight (Monoisotopic): 498.2478

AlogP: 2.56

#Rotatable Bonds: 15

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: 10.20

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.65

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