N,N-diallyl-P,P-bis(2-methylaziridin-1-yl)phosphinothioic amide

ID: ALA3277082

Cas Number: 41657-31-2

PubChem CID: 96908

Max Phase: Preclinical

Molecular Formula: C12H22N3PS

Molecular Weight: 271.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN(CC=C)P(=S)(N1CC1C)N1CC1C

Standard InChI:  InChI=1S/C12H22N3PS/c1-5-7-13(8-6-2)16(17,14-9-11(14)3)15-10-12(15)4/h5-6,11-12H,1-2,7-10H2,3-4H3

Standard InChI Key:  MRIGPWDOYZZKMI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.9273   -4.1041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -4.7749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -4.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -5.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -6.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -6.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -5.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -5.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -5.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -5.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4984   -3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -6.6983    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
 14 16  1  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3277082

   Phosphine sulfide, bis(2-methyl-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: 271.37

Molecular Weight (Monoisotopic): 271.1272

AlogP: 2.29

#Rotatable Bonds: 7

Polar Surface Area: 9.26

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.17

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.40

Np Likeness Score: -0.23

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