ID: ALA591695

Max Phase: Preclinical

Molecular Formula: C44H52O12S4

Molecular Weight: 901.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc2c(O)c(c1)[S+]([O-])c1cc(C(C)(C)C)cc(c1OCC(=O)O)[S+]([O-])c1cc(C(C)(C)C)cc(c1O)[S+]([O-])c1cc(C(C)(C)C)cc(c1OCC(=O)O)[S+]2[O-]

Standard InChI:  InChI=1S/C44H52O12S4/c1-41(2,3)23-13-27-37(49)28(14-23)58(52)32-18-26(44(10,11)12)20-34(40(32)56-22-36(47)48)60(54)30-16-24(42(4,5)6)15-29(38(30)50)59(53)33-19-25(43(7,8)9)17-31(57(27)51)39(33)55-21-35(45)46/h13-20,49-50H,21-22H2,1-12H3,(H,45,46)(H,47,48)

Standard InChI Key:  AAYIBAVEWHFWAM-UHFFFAOYSA-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: 901.16

Molecular Weight (Monoisotopic): 900.2342

AlogP: 8.19

#Rotatable Bonds: 6

Polar Surface Area: 225.76

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.18

CX Basic pKa:

CX LogP: 10.07

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.13

Np Likeness Score: -0.05

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