9-Oxo-9-[N'-(2-phenoxy-acetyl)-hydrazino]-nonanoic acid N'-(2-phenoxy-acetyl)-hydrazide

ID: ALA194287

PubChem CID: 4507818

Max Phase: Preclinical

Molecular Formula: C25H32N4O6

Molecular Weight: 484.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H32N4O6/c30-22(26-28-24(32)18-34-20-12-6-4-7-13-20)16-10-2-1-3-11-17-23(31)27-29-25(33)19-35-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2,(H,26,30)(H,27,31)(H,28,32)(H,29,33)

Standard InChI Key:  CXYLSHRKQPKDEH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 35 32  2  0
 34 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA194287

   1-N',9-N'-bis(2-phenoxyacetyl)nonanedihydrazide

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: 484.55

Molecular Weight (Monoisotopic): 484.2322

AlogP: 2.17

#Rotatable Bonds: 14

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: 10.17

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -0.67

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