sodium 4-(4-(4-(4-amino-9,10-dioxo-3-sulfonato-9,10-dihydroanthracen-1-ylamino)-2-sulfonatophenylamino)-6-chloro-1,3,5-triazin-2-ylamino)benzene-1,2-disulfonate

ID: ALA4744335

Chembl Id: CHEMBL4744335

PubChem CID: 162648320

Max Phase: Preclinical

Molecular Formula: C29H16ClN7Na4O14S4

Molecular Weight: 854.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C29H20ClN7O14S4.4Na/c30-27-35-28(33-13-6-8-18(52(40,41)42)20(10-13)54(46,47)48)37-29(36-27)34-16-7-5-12(9-19(16)53(43,44)45)32-17-11-21(55(49,50)51)24(31)23-22(17)25(38)14-3-1-2-4-15(14)26(23)39;;;;/h1-11,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,33,34,35,36,37);;;;/q;4*+1/p-4

Standard InChI Key:  PGJDRJZEWPXQFL-UHFFFAOYSA-J

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 854.24

Molecular Weight (Monoisotopic): 852.9640

AlogP: 3.10

#Rotatable Bonds: 10

Polar Surface Area: 352.40

Molecular Species: ACID

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -4.44

CX Basic pKa: 1.05

CX LogP: -3.85

CX LogD: -4.27

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: -0.46

References

1. Jeffrey JL,Lawson KV,Powers JP.  (2020)  Targeting Metabolism of Extracellular Nucleotides via Inhibition of Ectonucleotidases CD73 and CD39.,  63  (22): [PMID:32786396] [10.1021/acs.jmedchem.0c01044]

Source

Source(1):

• Scientific Literature