N,N-diallyl-P,P-di(aziridin-1-yl)phosphinic amide

ID: ALA3277079

Cas Number: 41657-18-5

PubChem CID: 96836

Max Phase: Preclinical

Molecular Formula: C10H18N3OP

Molecular Weight: 227.25

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H18N3OP/c1-3-5-11(6-4-2)15(14,12-7-8-12)13-9-10-13/h3-4H,1-2,5-10H2

Standard InChI Key:  SRMNABONKJHKFQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.4514   -3.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182   -4.3704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188   -3.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -4.9444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -5.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -5.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -5.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -7.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -4.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -5.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -4.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088   -2.8383    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
  5  8  1  0
  7  9  2  0
  8 10  2  0
  2 11  1  0
 12 11  1  0
 13 12  1  0
 11 13  1  0
 14  3  1  0
 15 14  1  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3277079

   Phosphine oxide, bis(1-aziridinyl)diallylamino-

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: 227.25

Molecular Weight (Monoisotopic): 227.1187

AlogP: 1.40

#Rotatable Bonds: 7

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: 1.06

CX LogP: -0.28

CX LogD: -0.28

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.37

Np Likeness Score: -0.29

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