diethyl phenyl(phenylamino)methylphosphonate

ID: ALA4094082

Cas Number: 7236-88-6

PubChem CID: 602692

Max Phase: Preclinical

Molecular Formula: C17H22NO3P

Molecular Weight: 319.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C17H22NO3P/c1-3-20-22(19,21-4-2)17(15-11-7-5-8-12-15)18-16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3

Standard InChI Key:  IKTPAIHRGPPIDW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   25.4539   -3.9166    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7373   -3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7373   -2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4539   -4.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0247   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1664   -3.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6622   -3.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0247   -2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0247   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3081   -3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0247   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3122   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5956   -3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3122   -5.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5998   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3122   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5956   -4.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5956   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8814   -3.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5953   -3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4573   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6642   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  2  0
  5  2  1  0
  6  1  1  0
  7  1  1  0
  8  3  1  0
  9  5  1  0
 10  5  2  0
 11  8  2  0
 12  8  1  0
 13 10  1  0
 14  9  2  0
 15 12  2  0
 16 11  1  0
 17 14  1  0
 18 15  1  0
 17 13  2  0
 18 16  2  0
  6 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4094082

   N-[diethoxyphosphoryl(phenyl)methyl]aniline

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: 319.34

Molecular Weight (Monoisotopic): 319.1337

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.69

CX Basic pKa: 0.30

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.62

References

1.  (2016)  7  (10): [10.1039/C6MD00300A]

Source

Source(1):

• Scientific Literature