ID: ALA590572

Max Phase: Preclinical

Molecular Formula: C28H20Na4O16S4

Molecular Weight: 744.75

Molecule Type: Small molecule

Representations

Synonyms (1): Para-Sulfonatocalix[4]Arene
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C28H24O16S4.4Na/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;;;;/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4

Standard InChI Key:  WCSKZSCSZGMBAN-UHFFFAOYSA-J

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: 744.75

Molecular Weight (Monoisotopic): 743.9947

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 298.40

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -3.16

CX Basic pKa:

CX LogP: 3.88

CX LogD: -5.67

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: 0.01

References

1. Mourer M, Psychogios N, Laumond G, Aubertin AM, Regnouf-de-Vains JB..  (2010)  Synthesis and anti-HIV evaluation of water-soluble calixarene-based bithiazolyl podands.,  18  (1): [PMID:19944610] [10.1016/j.bmc.2009.11.016]

2. Mourer M, Massimba Dibama H, Constant P, Daffé M, Regnouf-de-Vains JB..  (2012)  Anti-mycobacterial activities of some cationic and anionic calix[4]arene derivatives.,  20  (6): [PMID:22361273] [10.1016/j.bmc.2012.01.041]

3. Tabet S, Douglas SF, Daze KD, Garnett GA, Allen KJ, Abrioux EM, Quon TT, Wulff JE, Hof F..  (2013)  Synthetic trimethyllysine receptors that bind histone 3, trimethyllysine 27 (H3K27me3) and disrupt its interaction with the epigenetic reader protein CBX7.,  21  (22): [PMID:24100156] [10.1016/j.bmc.2013.09.024]

4.  (2018)  Small molecule antagonists of dusp5 and methods of use, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data