N-allyl-P,P-di(aziridin-1-yl)-N-phenylphosphinic amide

ID: ALA3277087

Cas Number: 3143-88-2

PubChem CID: 97274

Max Phase: Preclinical

Molecular Formula: C13H18N3OP

Molecular Weight: 263.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN(c1ccccc1)P(=O)(N1CC1)N1CC1

Standard InChI:  InChI=1S/C13H18N3OP/c1-2-8-16(13-6-4-3-5-7-13)18(17,14-9-10-14)15-11-12-15/h2-7H,1,8-12H2

Standard InChI Key:  QWGNUZJLNGSQTM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.8850   -3.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -4.1594    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851   -4.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -5.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -4.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5198   -3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -6.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -7.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386   -6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -5.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -5.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018   -4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
 10  3  1  0
 11 10  1  0
  3 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 17  9  1  0
 18 17  1  0
  9 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3277087

   Phosphinic amide, P,P-bis(1-aziridinyl)-N-phenyl-N-2-propenyl-

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: 263.28

Molecular Weight (Monoisotopic): 263.1187

AlogP: 2.42

#Rotatable Bonds: 6

Polar Surface Area: 26.33

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.56

CX LogP: 0.64

CX LogD: 0.64

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.45

Np Likeness Score: -0.43

References

1. Tsou KC, Bender D, Santora N, David L, Damle S..  (1976)  Synthesis of aziridinylallylaminophosphine oxides and sulfides as potential adjuvant cancer chemotherapeutic agents.,  19  (6): [PMID:950650] [10.1021/jm00228a014]

Source

Source(1):

• Scientific Literature