(((6-Methylhept-5-en-1-yl)phosphoryl)bis(oxy))bis-(methylene)bis(2,2-dimethylpropanoate)

ID: ALA4592130

PubChem CID: 155554209

Max Phase: Preclinical

Molecular Formula: C20H37O7P

Molecular Weight: 420.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C20H37O7P/c1-16(2)12-10-9-11-13-28(23,26-14-24-17(21)19(3,4)5)27-15-25-18(22)20(6,7)8/h12H,9-11,13-15H2,1-8H3

Standard InChI Key:  VQITZHFLYXLUAS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.1967   -4.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4915   -6.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3409   -8.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6237   -9.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028   -6.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4707   -7.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8882   -9.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4915   -4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142   -7.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4915   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142   -4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7595   -8.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4707   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616   -7.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8934   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6296   -7.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1820   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0523   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6296   -8.4982    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028   -5.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142   -6.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1820   -9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 28  1  0
 20  9  1  0
  7  4  2  0
  7 24  1  0
 27 26  1  0
 19 12  1  0
 16 20  1  0
 26 23  1  0
 21  2  2  0
 23  5  1  0
  2 17  1  0
 24 10  1  0
  3 21  1  0
 23  6  2  0
 13 27  1  0
 22 15  1  0
 24 14  1  0
 24  1  1  0
  2 11  1  0
 16  8  2  0
 12 25  1  0
 13  3  1  0
  5 22  1  0
 23 19  1  0
 25  7  1  0
 15 16  1  0
 20 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4592130

   ---

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: 420.48

Molecular Weight (Monoisotopic): 420.2277

AlogP: 5.44

#Rotatable Bonds: 11

Polar Surface Area: 88.13

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.14

Np Likeness Score: 0.71

References

1. Poe MM, Agabiti SS, Liu C, Li V, Teske KA, Hsiao CC, Wiemer AJ..  (2019)  Probing the Ligand-Binding Pocket of BTN3A1.,  62  (14): [PMID:31268699] [10.1021/acs.jmedchem.9b00825]

Source

Source(1):

• Scientific Literature