ID: ALA4473747

Max Phase: Preclinical

Molecular Formula: C6H9O12P3

Molecular Weight: 366.05

Molecule Type: Unknown

Representations

Canonical SMILES:  O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1

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

Standard InChI Key:  XPWCRVGWWKLQCK-UHFFFAOYSA-N

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

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: 1.26

CX Basic pKa:

CX LogP: -0.90

CX LogD: -10.32

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.37

Np Likeness Score: 0.63

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]

2. 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