NA

ID: ALA4105554

Chembl Id: CHEMBL4105554

PubChem CID: 137656706

Max Phase: Preclinical

Molecular Formula: C50H76Cl4N12O3

Molecular Weight: 889.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl

Standard InChI:  InChI=1S/C50H72N12O3.4ClH/c1-4-7-10-13-16-63-44-34-20-32-19-33(23-40(22-32)59-47(51)52)21-35-27-42(61-49(55)56)29-37(45(35)64-17-14-11-8-5-2)25-39-31-43(62-50(57)58)30-38(46(39)65-18-15-12-9-6-3)24-36(44)28-41(26-34)60-48(53)54;;;;/h19,22-23,26-31H,4-18,20-21,24-25H2,1-3H3,(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)(H4,57,58,62);4*1H

Standard InChI Key:  MROBWVIRFFMIPA-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

Calculated Properties

Molecular Weight: 889.21

Molecular Weight (Monoisotopic): 888.5850

AlogP: 9.46

#Rotatable Bonds: 22

Polar Surface Area: 275.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 4

CX Acidic pKa: ┄

CX Basic pKa: 5.59

CX LogP: 10.43

CX LogD: 10.42

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.02

Np Likeness Score: 0.15

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