4,4'-(ethane-1,2-diylbis(oxy))bis(benzene-4,2,1-triyl) tetrakis(dihydrogen phosphate)

ID: ALA5092487

PubChem CID: 166633759

Max Phase: Preclinical

Molecular Formula: C14H18O18P4

Molecular Weight: 598.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=P(O)(O)Oc1ccc(OCCOc2ccc(OP(=O)(O)O)c(OP(=O)(O)O)c2)cc1OP(=O)(O)O

Standard InChI:  InChI=1S/C14H18O18P4/c15-33(16,17)29-11-3-1-9(7-13(11)31-35(21,22)23)27-5-6-28-10-2-4-12(30-34(18,19)20)14(8-10)32-36(24,25)26/h1-4,7-8H,5-6H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)

Standard InChI Key:  RTQLGGKEKRUTOS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.9249  -14.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6330  -15.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426  -14.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3398  -13.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6287  -12.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9198  -12.2556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5091  -18.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085  -19.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2167  -20.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9268  -19.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8005  -20.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0931  -19.6065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851  -20.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937  -18.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9257  -21.2422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9266  -22.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6330  -20.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9192  -20.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  7 18  1  0
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 24 32  1  0
 32 33  1  0
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 33 36  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5092487

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 598.18

Molecular Weight (Monoisotopic): 597.9444

AlogP: 1.03

#Rotatable Bonds: 13

Polar Surface Area: 285.50

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.11

CX Basic pKa: ┄

CX LogP: -0.37

CX LogD: -12.99

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 0.15

References

1. Whitfield H, Hemmings AM, Mills SJ, Baker K, White G, Rushworth S, Riley AM, Potter BVL, Brearley CA..  (2021)  Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention.,  64  (7.0): [PMID:33724834] [10.1021/acs.jmedchem.0c01944]

Source

Source(1):

• Scientific Literature