ID: ALA1671995

Max Phase: Preclinical

Molecular Formula: C21H15N2NaO6S

Molecular Weight: 424.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]

Standard InChI:  InChI=1S/C21H16N2O6S.Na/c1-29-12-6-4-5-11(9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1

Standard InChI Key:  JPTNNWGUNYMLDB-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: 424.43

Molecular Weight (Monoisotopic): 424.0729

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 135.79

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -3.01

CX Basic pKa:

CX LogP: 2.62

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.42

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]

2. Rafehi M, Malik EM, Neumann A, Abdelrahman A, Hanck T, Namasivayam V, Müller CE, Baqi Y..  (2017)  Development of Potent and Selective Antagonists for the UTP-Activated P2Y4 Receptor.,  60  (7): [PMID:28306255] [10.1021/acs.jmedchem.7b00030]

Source

Source(1):

• Scientific Literature