SID858589

ID: ALA1604866

PubChem CID: 659896

Max Phase: Preclinical

Molecular Formula: C20H28O4P2

Molecular Weight: 394.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(CCCCP(=O)(O)CCc1ccccc1)CCc1ccccc1

Standard InChI:  InChI=1S/C20H28O4P2/c21-25(22,17-13-19-9-3-1-4-10-19)15-7-8-16-26(23,24)18-14-20-11-5-2-6-12-20/h1-6,9-12H,7-8,13-18H2,(H,21,22)(H,23,24)

Standard InChI Key:  DLIRIJIABLOPEE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.0343   -3.7316    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -3.6295    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -4.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -4.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -2.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -3.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272   -4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236   -3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -4.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  5  1  0
  1  7  1  0
  1  9  1  0
  2  4  2  0
  2  6  1  0
  2  8  1  0
  2 10  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 13  1  0
 11 17  2  0
 11 19  1  0
 12 14  1  0
 12 18  2  0
 12 20  1  0
 15 16  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 21 25  2  0
 22 26  2  0
 23 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604866

   4-[Hydroxy(2-phenylethyl)phosphoryl]butyl-(2-phenylethyl)phosphinic acid

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: 394.39

Molecular Weight (Monoisotopic): 394.1463

AlogP: 4.79

#Rotatable Bonds: 11

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.64

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: -2.16

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: 0.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays