sodium 1-amino-4-(3,5-dimethylphenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

ID: ALA1671994

Chembl Id: CHEMBL1671994

PubChem CID: 53318846

Max Phase: Preclinical

Molecular Formula: C22H17N2NaO5S

Molecular Weight: 422.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]

Standard InChI:  InChI=1S/C22H18N2O5S.Na/c1-11-7-12(2)9-13(8-11)24-16-10-17(30(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1

Standard InChI Key:  VWNCUXDSJPRQNU-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: 422.46

Molecular Weight (Monoisotopic): 422.0936

AlogP: 3.65

#Rotatable Bonds: 3

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: -2.73

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.36

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]

3. Al-Najjar BO, Saqallah FG, Abbas MA, Al-Hijazeen SZ, Sibai OA..  (2022)  P2Y₁₂ antagonists: Approved drugs, potential naturally isolated and synthesised compounds, and related in-silico studies.,  227  [PMID:34731765] [10.1016/j.ejmech.2021.113924]

Source

Source(1):

• Scientific Literature