N-allyl-N-cyclohexenyl-P,P-bis(2-methylaziridin-1-yl)phosphinic amide

ID: ALA3277088

PubChem CID: 90679643

Max Phase: Preclinical

Molecular Formula: C15H26N3OP

Molecular Weight: 295.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN(C1=CCCCC1)P(=O)(N1CC1C)N1CC1C

Standard InChI:  InChI=1S/C15H26N3OP/c1-4-10-16(15-8-6-5-7-9-15)20(19,17-11-13(17)2)18-12-14(18)3/h4,8,13-14H,1,5-7,9-12H2,2-3H3

Standard InChI Key:  CDXFMVBCUDQQAP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.3226   -7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4694   -6.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2809   -8.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5387   -7.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6805   -7.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9848   -8.2763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6896   -8.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1022   -9.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5063   -8.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2156   -8.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -6.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5636   -8.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   -8.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1486   -8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006   -9.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998   -9.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6174  -10.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3330  -11.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0325  -10.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0164   -9.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  4 11  1  0
  7  9  1  0
  9  8  1  0
  6  3  1  0
  6  4  1  0
  5  6  2  0
  8  7  1  0
 11  1  1  0
 11  2  1  0
  6  7  1  0
  1  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3277088

   N-bis(2-methylaziridin-1-yl)phosphoryl-N-prop-2-enylcyclohexen-1-amine

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: 3.45

#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: 0.80

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.43

Np Likeness Score: -0.19

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