[acetamidomethyl(hydroxy)phosphoryl]methylphosphonic acid

ID: ALA4759133

PubChem CID: 162658244

Max Phase: Preclinical

Molecular Formula: C4H11NO6P2

Molecular Weight: 231.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCP(=O)(O)CP(=O)(O)O

Standard InChI:  InChI=1S/C4H11NO6P2/c1-4(6)5-2-12(7,8)3-13(9,10)11/h2-3H2,1H3,(H,5,6)(H,7,8)(H2,9,10,11)

Standard InChI Key:  CQKMLWWUVPEBQC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   19.3669   -3.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0787   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7906   -3.7682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4983   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2101   -3.7682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9220   -4.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2045   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2045   -4.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7906   -2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7847   -4.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6602   -4.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9515   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -4.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  3 10  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759133

   ---

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: 231.08

Molecular Weight (Monoisotopic): 231.0062

AlogP: -0.51

#Rotatable Bonds: 4

Polar Surface Area: 123.93

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.15

CX Basic pKa: ┄

CX LogP: -2.44

CX LogD: -7.11

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.48

Np Likeness Score: 0.05

References

1. Abdelmagid WM,Mahmoodi N,Tanner ME.  (2020)  A guanidinium-based inhibitor of a type I isopentenyl diphosphate isomerase.,  30  (22): [PMID:32979487] [10.1016/j.bmcl.2020.127577]

Source

Source(1):

• Scientific Literature