Tetraisopropyl 2-(4-N,N-dimethylaminophenyl)ethene-1,1-diyldiphosphonate

ID: ALA4067771

PubChem CID: 130466225

Max Phase: Preclinical

Molecular Formula: C22H39NO6P2

Molecular Weight: 475.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(=Cc1ccc(N(C)C)cc1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C22H39NO6P2/c1-16(2)26-30(24,27-17(3)4)22(31(25,28-18(5)6)29-19(7)8)15-20-11-13-21(14-12-20)23(9)10/h11-19H,1-10H3

Standard InChI Key:  TTWYZJBGWLXACR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   21.9973   -3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5656   -5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2807   -6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9975   -5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9943   -5.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7117   -3.7749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.9973   -2.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7786   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7525   -2.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5036   -3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7645   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7433   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9788   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3074   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9743   -2.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5693   -4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7207   -4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5186   -4.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1400   -5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2818   -7.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5679   -7.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9968   -7.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  9 14  2  0
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  9 16  1  0
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 15 23  1  0
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 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4067771

   ---

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: 475.50

Molecular Weight (Monoisotopic): 475.2253

AlogP: 7.14

#Rotatable Bonds: 12

Polar Surface Area: 74.30

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.37

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.36

References

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

Source

Source(1):

• Scientific Literature