Sodium 4-((E)-2-(methoxycarbonyl)vinyloxy)-5,5-dimethylhex-2-ynoate

ID: ALA1097713

PubChem CID: 46887412

Max Phase: Preclinical

Molecular Formula: C12H15NaO5

Molecular Weight: 240.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/OC(C#CC(=O)[O-])C(C)(C)C.[Na+]

Standard InChI:  InChI=1S/C12H16O5.Na/c1-12(2,3)9(5-6-10(13)14)17-8-7-11(15)16-4;/h7-9H,1-4H3,(H,13,14);/q;+1/p-1/b8-7+;

Standard InChI Key:  YEIFHJYTMBEGNA-USRGLUTNSA-M

Molfile:  

     RDKit          2D

 18 16  0  0  0  0  0  0  0  0999 V2000
   15.3333  -25.8542    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   13.5206  -23.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3455  -23.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1183  -22.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1713  -23.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9963  -23.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934  -22.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911  -22.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0662  -22.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640  -21.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6436  -22.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187  -22.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4110  -22.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979  -24.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2730  -24.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4065  -24.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5002  -25.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6792  -24.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  1  0
 11 12  1  0
  6 13  2  0
  4  7  1  0
  2 14  1  0
  2  4  1  0
 14 15  1  0
  7  8  2  0
  6 16  1  0
 14 17  1  0
  8  9  1  0
 14 18  1  0
  3  5  3  0
M  CHG  2   1   1  16  -1
M  END

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: 240.25

Molecular Weight (Monoisotopic): 240.0998

AlogP: 1.19

#Rotatable Bonds: 3

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.00

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: -1.10

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.35

Np Likeness Score: 1.00

References

1. León LG, Ríos-Luci C, Tejedor D, Pérez-Roth E, Montero JC, Pandiella A, García-Tellado F, Padrón JM..  (2010)  Mitotic arrest induced by a novel family of DNA topoisomerase II inhibitors.,  53  (9): [PMID:20405921] [10.1021/jm100155y]

Source

Source(1):

• Scientific Literature