Resorufin-7-O-phosphate

ID: ALA5290600

Chembl Id: CHEMBL5290600

Max Phase: Preclinical

Molecular Formula: C12H8NO6P

Molecular Weight: 293.17

Names and Identifiers

Canonical SMILES:  O=c1ccc2nc3ccc(OP(=O)(O)O)cc3oc-2c1

Standard InChI:  InChI=1S/C12H8NO6P/c14-7-1-3-9-11(5-7)18-12-6-8(19-20(15,16)17)2-4-10(12)13-9/h1-6H,(H2,15,16,17)

Standard InChI Key:  QXLNYGAFLHIMEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290600

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.17

Molecular Weight (Monoisotopic): 293.0089

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 109.86

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.78

CX Basic pKa: ┄

CX LogP: 1.12

CX LogD: -1.99

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: 0.04

References

1. Abe A, Kamiya M..  (2021)  A versatile toolbox for investigating biological processes based on quinone methide chemistry: From self-immolative linkers to self-immobilizing agents.,  44  [PMID:34216983] [10.1016/j.bmc.2021.116281]

Source

Source(1):

• Scientific Literature