triphenyl-[2-(triphenyl-lambda-5-phosphanyl)ethyl]-lamda-5-phosphane

ID: ALA2063509

Max Phase: Preclinical

Molecular Formula: C38H36P2

Molecular Weight: 554.65

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-64111

Canonical SMILES:  c1ccc([PH](CC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C38H36P2/c1-7-19-33(20-8-1)39(34-21-9-2-10-22-34,35-23-11-3-12-24-35)31-32-40(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40H,31-32H2

Standard InChI Key:  WDTAKLSLSSTQOJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.4688   -5.8126    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -5.3995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -4.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -4.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -4.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -4.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4106   -5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9999   -4.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6135   -4.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -6.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -6.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -7.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -6.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -6.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -6.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -7.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -7.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -7.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -6.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -7.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -7.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -7.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -6.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 19 20  2  0
 10  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  1 11  1  0
  4 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  1  2  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  6  7  1  0
 27 28  2  0
 28 23  1  0
 13 14  2  0
  1 29  1  0
  3  4  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  1 35  1  0
  4 17  1  0
 35 36  2  0
  8  9  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
  4  5  1  0
 38 39  1  0
 18 19  1  0
 39 40  2  0
 40 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2063509

   ---

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: 554.65

Molecular Weight (Monoisotopic): 554.2292

AlogP: 6.44

#Rotatable Bonds: 9

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.37

CX LogD: 9.37

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.05

References

1. Roldós V, Carbajo RJ, Schott AK, Pineda-Lucena A, Ochoa-Callejero L, Martínez A, Ramos A, de Pascual-Teresa B..  (2012)  Identification of first proadrenomedullin N-terminal 20 peptide (PAMP) modulator by means of virtual screening and NMR interaction experiments.,  55  [PMID:22884224] [10.1016/j.ejmech.2012.07.031]

Source

Source(1):

• Scientific Literature