methyl 7-decyl-2-methoxy-2-oxo-4,5-dihydro-1,3,2lambda5-dioxaphosphepine-6-carboxylate

ID: ALA5197080

PubChem CID: 168289281

Max Phase: Preclinical

Molecular Formula: C17H31O6P

Molecular Weight: 362.40

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC1=C(C(=O)OC)CCOP(=O)(OC)O1

Standard InChI:  InChI=1S/C17H31O6P/c1-4-5-6-7-8-9-10-11-12-16-15(17(18)20-2)13-14-22-24(19,21-3)23-16/h4-14H2,1-3H3

Standard InChI Key:  HDDYJEDJKYCBQL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.5625   -0.5221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    0.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884   -0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  6  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
  1 13  2  0
  1 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5197080

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 362.40

Molecular Weight (Monoisotopic): 362.1858

AlogP: 5.14

#Rotatable Bonds: 11

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.29

Np Likeness Score: 0.40

References

1. Cavalier JF, Spilling CD, Durand T, Camoin L, Canaan S..  (2021)  Lipolytic enzymes inhibitors: A new way for antibacterial drugs discovery.,  209  [PMID:33071055] [10.1016/j.ejmech.2020.112908]

Source

Source(1):

• Scientific Literature