ID: ALA1672106

Max Phase: Preclinical

Molecular Formula: C23H15N6NaO7S

Molecular Weight: 520.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(O)nc(O)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]

Standard InChI:  InChI=1S/C23H16N6O7S.Na/c24-18-15(37(34,35)36)9-14(16-17(18)20(31)13-4-2-1-3-12(13)19(16)30)25-10-5-7-11(8-6-10)26-21-27-22(32)29-23(33)28-21;/h1-9,25H,24H2,(H,34,35,36)(H3,26,27,28,29,32,33);/q;+1/p-1

Standard InChI Key:  GJMBLLXANUDGDH-UHFFFAOYSA-M

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: 520.48

Molecular Weight (Monoisotopic): 520.0801

AlogP: 2.37

#Rotatable Bonds: 5

Polar Surface Area: 217.72

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -4.37

CX Basic pKa: 1.24

CX LogP: 3.86

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.44

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