Pyridin-3-yl-propyl-diphosphate

ID: ALA2251822

PubChem CID: 46236746

Max Phase: Preclinical

Molecular Formula: C8H13NO7P2

Molecular Weight: 297.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)OP(=O)(O)OCCCc1cccnc1

Standard InChI:  InChI=1S/C8H13NO7P2/c10-17(11,12)16-18(13,14)15-6-2-4-8-3-1-5-9-7-8/h1,3,5,7H,2,4,6H2,(H,13,14)(H2,10,11,12)

Standard InChI Key:  LJAGTTOZXGTTTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   18.6495  -22.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6484  -23.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3564  -23.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0661  -23.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0633  -22.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3546  -21.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7694  -21.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4787  -22.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1848  -21.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8941  -22.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6002  -21.8986    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3095  -22.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0156  -21.8933    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7249  -22.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5972  -21.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0126  -21.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0110  -22.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5954  -22.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 13 16  2  0
 13 17  1  0
 11 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251822

   PYRIDIN-3-YL-PROPYL-DIPHOSPHATE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 297.14

Molecular Weight (Monoisotopic): 297.0167

AlogP: 1.24

#Rotatable Bonds: 7

Polar Surface Area: 126.18

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.78

CX Basic pKa: 4.94

CX LogP: -1.20

CX LogD: -4.86

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: 0.49

References

1. Wang K, Wang W, No JH, Zhang Y, Zhang Y, Oldfield E..  (2010)  Inhibition of the Fe(4)S(4)-cluster-containing protein IspH (LytB): electron paramagnetic resonance, metallacycles, and mechanisms.,  132  (19): [PMID:20426416] [10.1021/ja909664j]

Source

Source(1):

• Scientific Literature