ID: ALA591636

Max Phase: Preclinical

Molecular Formula: C56H40N8O12

Molecular Weight: 1016.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(C(=O)O)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(C(=O)O)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(C(=O)O)cc4)cc(c2O)C3)cc1

Standard InChI:  InChI=1S/C56H40N8O12/c65-49-33-17-35-23-46(62-58-42-11-3-30(4-12-42)54(71)72)25-37(50(35)66)19-39-27-48(64-60-44-15-7-32(8-16-44)56(75)76)28-40(52(39)68)20-38-26-47(63-59-43-13-5-31(6-14-43)55(73)74)24-36(51(38)67)18-34(49)22-45(21-33)61-57-41-9-1-29(2-10-41)53(69)70/h1-16,21-28,65-68H,17-20H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/b61-57+,62-58+,63-59+,64-60+

Standard InChI Key:  AMOUYXPXEAIHDJ-VVMTVIRMSA-N

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

Properties

Molecular Weight: 1016.98

Molecular Weight (Monoisotopic): 1016.2766

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. Bezouska K, Snajdrová R, Krenek K, Vancurová M, Kádek A, Adámek D, Lhoták P, Kavan D, Hofbauerová K, Man P, Bojarová P, Kren V..  (2010)  Carboxylated calixarenes bind strongly to CD69 and protect CD69(+) killer cells from suicidal cell death induced by tumor cell surface ligands.,  18  (4): [PMID:20116265] [10.1016/j.bmc.2010.01.015]

Source

Source(1):

• Scientific Literature