ID: ALA4093531

Max Phase: Preclinical

Molecular Formula: C60H96Cl4N12O4

Molecular Weight: 1045.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc2c(OCCCNC(=N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)C2.Cl.Cl.Cl.Cl

Standard InChI:  InChI=1S/C60H92N12O4.4ClH/c1-57(2,3)45-29-37-25-39-31-46(58(4,5)6)33-41(50(39)74-22-14-18-70-54(63)64)27-43-35-48(60(10,11)12)36-44(52(43)76-24-16-20-72-56(67)68)28-42-34-47(59(7,8)9)32-40(51(42)75-23-15-19-71-55(65)66)26-38(30-45)49(37)73-21-13-17-69-53(61)62;;;;/h29-36H,13-28H2,1-12H3,(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72);4*1H

Standard InChI Key:  KJPKTWXBKMTHQM-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: 1045.48

Molecular Weight (Monoisotopic): 1044.7364

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. Sestito SE, Facchini FA, Morbioli I, Billod JM, Martin-Santamaria S, Casnati A, Sansone F, Peri F..  (2017)  Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling.,  60  (12): [PMID:28471658] [10.1021/acs.jmedchem.7b00095]

Source

Source(1):

• Scientific Literature