biphenyl-2,3',4,5',6-pentakisphosphate

ID: ALA5092991

Cas Number: 943545-68-4

PubChem CID: 56973420

Max Phase: Preclinical

Molecular Formula: C12H15O20P5

Molecular Weight: 634.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(-c2c(OP(=O)(O)O)cc(OP(=O)(O)O)cc2OP(=O)(O)O)c1

Standard InChI:  InChI=1S/C12H15O20P5/c13-33(14,15)28-7-1-6(2-8(3-7)29-34(16,17)18)12-10(31-36(22,23)24)4-9(30-35(19,20)21)5-11(12)32-37(25,26)27/h1-5H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)

Standard InChI Key:  ZCSNVIKBMFGCLE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092991

   Biphenyl 2,3',4,5',6-Pentakisphosphate

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: 634.10

Molecular Weight (Monoisotopic): 633.8845

AlogP: 0.71

#Rotatable Bonds: 11

Polar Surface Area: 333.80

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.17

CX Basic pKa: ┄

CX LogP: -1.17

CX LogD: -13.66

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: 0.31

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