Alcophosphamide

ID: ALA3706540

Cas Number: 52336-54-6

PubChem CID: 98612

Product Number: A353778, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H17Cl2N2O3P

Molecular Weight: 279.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NP(=O)(OCCCO)N(CCCl)CCCl

Standard InChI:  InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13)

Standard InChI Key:  BZGFIGVSVQRQBJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.2000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -0.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    4.1994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393    0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  5  9  1  0
  1  5  1  0
  9 10  1  0
  1  3  1  0
 10 11  1  0
  5  6  1  0
  4 12  1  0
  1  2  2  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  1  4  1  0
 15 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3706540

   Alcophosphamide

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: 279.10

Molecular Weight (Monoisotopic): 278.0354

AlogP: 1.23

#Rotatable Bonds: 9

Polar Surface Area: 75.79

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.65

CX LogD: -0.65

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.38

Np Likeness Score: 0.39

References

1. Zhong S, Huang M, Yang X, Liang L, Wang Y, Romkes M, Duan W, Chan E, Zhou SF..  (2006)  Relationship of glutathione S-transferase genotypes with side-effects of pulsed cyclophosphamide therapy in patients with systemic lupus erythematosus.,  62  (4): [PMID:16995867] [10.1111/j.1365-2125.2006.02690.x]

Source

Source(1):

• Curated Drug Metabolism Pathways