N,N,N',N'-tetraallyl-P-(2-methylaziridin-1-yl)phosphonic diamide

ID: ALA3277086

Cas Number: 58588-70-8

PubChem CID: 98252

Max Phase: Preclinical

Molecular Formula: C15H26N3OP

Molecular Weight: 295.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN(CC=C)P(=O)(N(CC=C)CC=C)N1CC1C

Standard InChI:  InChI=1S/C15H26N3OP/c1-6-10-16(11-7-2)20(19,18-14-15(18)5)17(12-8-3)13-9-4/h6-9,15H,1-4,10-14H2,5H3

Standard InChI Key:  OICNAMFONJFATK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.7474   -3.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141   -4.2466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -3.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -4.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -4.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -5.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -4.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -4.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -2.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9164   -5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6235   -4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3314   -4.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -5.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0389   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -2.0118    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  3  1  0
 13 12  1  0
  3 13  1  0
 11 14  1  0
 11 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 16 19  2  0
 13 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3277086

   Phosphine oxide, bis(diallylamino)(2-methyl-1-aziridinyl)-

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: 295.37

Molecular Weight (Monoisotopic): 295.1813

AlogP: 3.15

#Rotatable Bonds: 11

Polar Surface Area: 26.56

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.33

Np Likeness Score: -0.13

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