2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-pyridin-2-ylazo)-benzene-1,4-disulfonic acid

ID: ALA119416

Chembl Id: CHEMBL119416

PubChem CID: 135544334

Max Phase: Preclinical

Molecular Formula: C14H14N3O11PS2

Molecular Weight: 495.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O

Standard InChI:  InChI=1S/C14H14N3O11PS2/c1-7-13(19)9(5-18)10(6-29(20,21)22)14(15-7)17-16-11-4-8(30(23,24)25)2-3-12(11)31(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+

Standard InChI Key:  BEUAGQZJDAPBKT-WUKNDPDISA-N

Alternative Forms

1. Parent:

   

   ALA119416

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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: 495.38

Molecular Weight (Monoisotopic): 494.9807

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 241.18

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -3.15

CX Basic pKa: ┄

CX LogP: -3.95

CX LogD: -7.09

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.16

Np Likeness Score: -0.24

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