ID: ALA4787368

Max Phase: Preclinical

Molecular Formula: C49H36N6O23S6

Molecular Weight: 1269.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/N=C1\C=CC=C(C(=O)/N=C2\C=CC=C(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)C2)C1)/N=C1\C=CC=C(C(=O)/N=C2\C=CCC(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)=C2)C1

Standard InChI:  InChI=1S/C49H36N6O23S6/c56-45(50-29-9-1-7-27(17-29)47(58)54-37-13-15-39(81(67,68)69)35-21-33(79(61,62)63)23-41(43(35)37)83(73,74)75)25-5-3-11-31(19-25)52-49(60)53-32-12-4-6-26(20-32)46(57)51-30-10-2-8-28(18-30)48(59)55-38-14-16-40(82(70,71)72)36-22-34(80(64,65)66)24-42(44(36)38)84(76,77)78/h1-7,9-12,15-16,18,21-24H,8,13-14,17,19-20H2,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b50-29+,51-30+,52-31+,53-32+,54-37+,55-38+

Standard InChI Key:  KWKVPRFHUNTXGS-HSNBEZQTSA-N

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

Properties

Molecular Weight: 1269.25

Molecular Weight (Monoisotopic): 1268.0156

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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