Benzene 1,3,5-trisphosphate

ID: ALA4453163

Chembl Id: CHEMBL4453163

PubChem CID: 15948811

Max Phase: Preclinical

Molecular Formula: C6H9O12P3

Molecular Weight: 366.05

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H9O12P3/c7-19(8,9)16-4-1-5(17-20(10,11)12)3-6(2-4)18-21(13,14)15/h1-3H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)

Standard InChI Key:  BQAZVYAIYNIITQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453163

   (3,5-Diphosphonooxyphenyl) dihydrogen phosphate

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: 366.05

Molecular Weight (Monoisotopic): 365.9307

AlogP: 0.10

#Rotatable Bonds: 6

Polar Surface Area: 200.28

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.29

CX Basic pKa: ┄

CX LogP: -0.90

CX LogD: -10.26

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.37

Np Likeness Score: 0.40

References

1. 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