(E)-(((7-Hydroxy-6-methylhept-5-en-1-yl)phosphoryl)bis-(oxy))bis(methylene)bis(2,2-dimethylpropanoate)

ID: ALA4531623

PubChem CID: 155546594

Max Phase: Preclinical

Molecular Formula: C20H37O8P

Molecular Weight: 436.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C\CCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO

Standard InChI:  InChI=1S/C20H37O8P/c1-16(13-21)11-9-8-10-12-29(24,27-14-25-17(22)19(2,3)4)28-15-26-18(23)20(5,6)7/h11,21H,8-10,12-15H2,1-7H3/b16-11+

Standard InChI Key:  YKOFLJHBCQQVQI-LFIBNONCSA-N

Molfile:  

 
     RDKit          2D

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    7.2574  -17.8957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1006  -17.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5243  -17.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191  -18.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101  -17.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982  -18.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905  -17.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905  -17.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787  -18.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668  -17.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4531623

   ---

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: 436.48

Molecular Weight (Monoisotopic): 436.2226

AlogP: 4.42

#Rotatable Bonds: 12

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.16

Np Likeness Score: 0.96

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