2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-pyridin-2-ylazo)-terephthalic acid

ID: ALA331358

Chembl Id: CHEMBL331358

PubChem CID: 135995989

Max Phase: Preclinical

Molecular Formula: C16H14N3O9P

Molecular Weight: 423.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N/c2cc(C(=O)O)ccc2C(=O)O)c(CP(=O)(O)O)c(C=O)c1O

Standard InChI:  InChI=1S/C16H14N3O9P/c1-7-13(21)10(5-20)11(6-29(26,27)28)14(17-7)19-18-12-4-8(15(22)23)2-3-9(12)16(24)25/h2-5,21H,6H2,1H3,(H,22,23)(H,24,25)(H2,26,27,28)/b19-18+

Standard InChI Key:  MBZBMJJOTAMPEC-VHEBQXMUSA-N

Alternative Forms

1. Parent:

   

   ALA331358

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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: 423.27

Molecular Weight (Monoisotopic): 423.0468

AlogP: 2.40

#Rotatable Bonds: 7

Polar Surface Area: 207.04

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.70

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: -7.44

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: 0.08

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