ID: ALA1672107

Max Phase: Preclinical

Molecular Formula: C23H14N6Na2O10S2

Molecular Weight: 600.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(O)nc(O)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]

Standard InChI:  InChI=1S/C23H16N6O10S2.2Na/c24-18-15(41(37,38)39)8-13(16-17(18)20(31)11-4-2-1-3-10(11)19(16)30)25-9-5-6-14(40(34,35)36)12(7-9)26-21-27-22(32)29-23(33)28-21;;/h1-8,25H,24H2,(H,34,35,36)(H,37,38,39)(H3,26,27,28,29,32,33);;/q;2*+1/p-2

Standard InChI Key:  GVOXJNFFTBQRER-UHFFFAOYSA-L

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: 600.55

Molecular Weight (Monoisotopic): 600.0369

AlogP: 1.62

#Rotatable Bonds: 6

Polar Surface Area: 272.09

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -3.91

CX Basic pKa: 0.95

CX LogP: 0.27

CX LogD: -0.16

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -0.49

References

1. Baqi Y, Hausmann R, Rosefort C, Rettinger J, Schmalzing G, Müller CE..  (2011)  Discovery of potent competitive antagonists and positive modulators of the P2X2 receptor.,  54  (3): [PMID:21207957] [10.1021/jm1012193]

Source

Source(1):

• Scientific Literature