3-Methyl-7-oxo-1-phenylazo-5,9-dihydro-6,8-dioxa-2-aza-7lambda*5*-phospha-benzocycloheptene-4,7-diol

ID: ALA333389

Chembl Id: CHEMBL333389

PubChem CID: 135529769

Max Phase: Preclinical

Molecular Formula: C14H14N3O5P

Molecular Weight: 335.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N/c2ccccc2)c2c(c1O)COP(=O)(O)OC2

Standard InChI:  InChI=1S/C14H14N3O5P/c1-9-13(18)11-7-21-23(19,20)22-8-12(11)14(15-9)17-16-10-5-3-2-4-6-10/h2-6,18H,7-8H2,1H3,(H,19,20)/b17-16+

Standard InChI Key:  NBHTWPLMIZUQCF-WUKNDPDISA-N

Alternative Forms

1. Parent:

   

   ALA333389

   ---

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: 335.26

Molecular Weight (Monoisotopic): 335.0671

AlogP: 3.66

#Rotatable Bonds: 2

Polar Surface Area: 113.60

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.93

CX Basic pKa: 1.08

CX LogP: 2.38

CX LogD: 0.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.01

References

1. Kim YC, Brown SG, Harden TK, Boyer JL, Dubyak G, King BF, Burnstock G, Jacobson KA..  (2001)  Structure-activity relationships of pyridoxal phosphate derivatives as potent and selective antagonists of P2X1 receptors.,  44  (3): [PMID:11462975] [10.1021/jm9904203]

Source

Source(1):

• Scientific Literature