Sodium 1-Amino-4-(3-phenoxyphenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

ID: ALA1672101

Chembl Id: CHEMBL1672101

PubChem CID: 51050235

Max Phase: Preclinical

Molecular Formula: C26H17N2NaO6S

Molecular Weight: 486.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: PSB-10129 | CHEMBL1672101|PSB-10129

Canonical SMILES:  Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Oc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]

Standard InChI:  InChI=1S/C26H18N2O6S.Na/c27-24-21(35(31,32)33)14-20(22-23(24)26(30)19-12-5-4-11-18(19)25(22)29)28-15-7-6-10-17(13-15)34-16-8-2-1-3-9-16;/h1-14,28H,27H2,(H,31,32,33);/q;+1/p-1

Standard InChI Key:  IVOATEIGKYHDTK-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

Calculated Properties

Molecular Weight: 486.51

Molecular Weight (Monoisotopic): 486.0886

AlogP: 4.83

#Rotatable Bonds: 5

Polar Surface Area: 135.79

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -3.04

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

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]

Source

Source(1):

• Scientific Literature