ID: ALA445630

Max Phase: Preclinical

Molecular Formula: C14H17N3O15P2S2

Molecular Weight: 593.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H17N3O15P2S2/c1-7-13(18)9(5-31-33(19,20)21)10(6-32-34(22,23)24)14(15-7)17-16-11-4-8(35(25,26)27)2-3-12(11)36(28,29)30/h2-4,18H,5-6H2,1H3,(H2,19,20,21)(H2,22,23,24)(H,25,26,27)(H,28,29,30)/b17-16+

Standard InChI Key:  ZLKOWWRYMZYNDZ-WUKNDPDISA-N

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

Properties

Molecular Weight: 593.38

Molecular Weight (Monoisotopic): 592.9576

AlogP: 1.22

#Rotatable Bonds: 10

Polar Surface Area: 300.10

Molecular Species: ACID

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -3.20

CX Basic pKa: 0.89

CX LogP: -4.97

CX LogD: -11.31

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: -0.21

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