(9-(4-methoxy-2-methylphenyl)-3-oxo-3H-xanthen-6-yloxy)methyl dihydrogen phosphate

ID: ALA1818141

Chembl Id: CHEMBL1818141

PubChem CID: 54751801

Max Phase: Preclinical

Molecular Formula: C22H19O8P

Molecular Weight: 442.36

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TokyoGreen-methyleneoxy phosphate | CHEMBL1818141|TokyoGreen-methyleneoxy phosphate

Canonical SMILES:  COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCOP(=O)(O)O)ccc23)c(C)c1

Standard InChI:  InChI=1S/C22H19O8P/c1-13-9-15(27-2)4-7-17(13)22-18-6-3-14(23)10-20(18)30-21-11-16(5-8-19(21)22)28-12-29-31(24,25)26/h3-11H,12H2,1-2H3,(H2,24,25,26)

Standard InChI Key:  SWVPGTUNGPRCDP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1818141

   TokyoGreen-methyleneoxy 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: 442.36

Molecular Weight (Monoisotopic): 442.0818

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 115.43

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.44

CX Basic pKa: 0.65

CX LogP: 3.15

CX LogD: -0.16

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: 0.43

References

1. Kawaguchi M, Hanaoka K, Komatsu T, Terai T, Nagano T..  (2011)  Development of a highly selective fluorescence probe for alkaline phosphatase.,  21  (17): [PMID:21482108] [10.1016/j.bmcl.2011.03.070]

Source

Source(1):

• Scientific Literature