Sodium1-Amino-4-(3-benzylphenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

ID: ALA1672100

Chembl Id: CHEMBL1672100

PubChem CID: 51050233

Max Phase: Preclinical

Molecular Formula: C27H19N2NaO5S

Molecular Weight: 484.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]

Standard InChI:  InChI=1S/C27H20N2O5S.Na/c28-25-22(35(32,33)34)15-21(23-24(25)27(31)20-12-5-4-11-19(20)26(23)30)29-18-10-6-9-17(14-18)13-16-7-2-1-3-8-16;/h1-12,14-15,29H,13,28H2,(H,32,33,34);/q;+1/p-1

Standard InChI Key:  WPEBHFBKRCKQPE-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: 484.53

Molecular Weight (Monoisotopic): 484.1093

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 126.56

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.84

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.25

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