ID: ALA2376127

Max Phase: Preclinical

Molecular Formula: C16H15N3O11S2

Molecular Weight: 489.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H15N3O11S2/c1-7-14(22)13(16(23)24)9(3-5-12(20)21)15(17-7)19-18-10-6-8(31(25,26)27)2-4-11(10)32(28,29)30/h2,4,6,22H,3,5H2,1H3,(H,20,21)(H,23,24)(H,25,26,27)(H,28,29,30)/b19-18+

Standard InChI Key:  JVLMINHJSKVKEK-VHEBQXMUSA-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: 489.44

Molecular Weight (Monoisotopic): 489.0148

AlogP: 1.72

#Rotatable Bonds: 8

Polar Surface Area: 241.18

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -3.27

CX Basic pKa:

CX LogP: -2.22

CX LogD: -9.05

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.31

References

1. Jung KY, Cho JH, Lee JS, Kim HJ, Kim YC..  (2013)  Synthesis and structure-activity relationships of carboxylic acid derivatives of pyridoxal as P2X receptor antagonists.,  21  (9): [PMID:23510563] [10.1016/j.bmc.2013.01.073]

Source

Source(1):

• Scientific Literature