Dimethyl (E)-(7-Hydroxy-6-methylhept-5-en-1-yl)-phosphonate

ID: ALA4534897

PubChem CID: 155549341

Max Phase: Preclinical

Molecular Formula: C10H21O4P

Molecular Weight: 236.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COP(=O)(CCCC/C=C(\C)CO)OC

Standard InChI:  InChI=1S/C10H21O4P/c1-10(9-11)7-5-4-6-8-15(12,13-2)14-3/h7,11H,4-6,8-9H2,1-3H3/b10-7+

Standard InChI Key:  FHRMLYKLEUJPLI-JXMROGBWSA-N

Molfile:  

 
     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   24.5127   -7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313   -7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4919   -7.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7747   -8.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8014   -7.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0652   -6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6426   -7.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5127   -6.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7807   -6.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2199   -7.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2033   -7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7807   -7.4705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0652   -7.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3538   -7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0937   -7.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
  9  6  1  0
 13 12  1  0
 10  1  2  0
 12  3  1  0
  1  8  1  0
  2 10  1  0
 12  4  2  0
  7 14  1  0
  1  5  1  0
  7  2  1  0
  3 11  1  0
 12  9  1  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534897

   ---

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: 236.25

Molecular Weight (Monoisotopic): 236.1177

AlogP: 2.58

#Rotatable Bonds: 8

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.11

CX LogD: 1.11

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.40

Np Likeness Score: 1.67

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