benzene-1,2,3,4-tetrayl tetrakis(hydrogen phosphate)

ID: ALA595349

Chembl Id: CHEMBL595349

PubChem CID: 16058667

Max Phase: Preclinical

Molecular Formula: C6H10O16P4

Molecular Weight: 462.03

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Benzene-1,2,3,4-Tetrayl Tetrakis(Hydrogen Phosphate) | CHEMBL595349|Benzene-1,2,3,4-Tetrayl Tetrakis[dihydrogen (Phosphate)]|benzene-1,2,3,4-tetrayl tetrakis(hydrogen phosphate)|SCHEMBL18045518|BDBM50304360|Q27460933|GVF

Canonical SMILES:  O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O

Standard InChI:  InChI=1S/C6H10O16P4/c7-23(8,9)19-3-1-2-4(20-24(10,11)12)6(22-26(16,17)18)5(3)21-25(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)

Standard InChI Key:  UKRGHRHHBNLNDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA595349

   Benzene-1,2,3,4-Tetrayl Tetrakis[dihydrogen (Phosphate)]

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: 462.03

Molecular Weight (Monoisotopic): 461.8919

AlogP: -0.43

#Rotatable Bonds: 8

Polar Surface Area: 267.04

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.07

CX Basic pKa: ┄

CX LogP: -1.86

CX LogD: -14.58

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: 0.57

References

1. Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S..  (2009)  Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain.,  17  (19): [PMID:19734051] [10.1016/j.bmc.2009.08.022]

2. White G, Prior C, Mills SJ, Baker K, Whitfield H, Riley AM, Oganesyan VS, Potter BVL, Brearley CA..  (2020)  Regioisomeric Family of Novel Fluorescent Substrates for SHIP2.,  11  (3): [PMID:32184962] [10.1021/acsmedchemlett.9b00368]

Source

Source(1):

• Scientific Literature