NA

ID: ALA4070859

Chembl Id: CHEMBL4070859

PubChem CID: 137639576

Max Phase: Preclinical

Molecular Formula: C56H88Cl4N12O3

Molecular Weight: 973.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCCCCCCC)Cc1cc(NC(=N)N)cc(c1OCCCCCCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl

Standard InChI:  InChI=1S/C56H84N12O3.4ClH/c1-4-7-10-13-16-19-22-69-50-40-26-38-25-39(29-46(28-38)65-53(57)58)27-41-33-48(67-55(61)62)35-43(51(41)70-23-20-17-14-11-8-5-2)31-45-37-49(68-56(63)64)36-44(30-42(50)34-47(32-40)66-54(59)60)52(45)71-24-21-18-15-12-9-6-3;;;;/h25,28-29,32-37H,4-24,26-27,30-31H2,1-3H3,(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68);4*1H

Standard InChI Key:  GSVSLNMXNPUVQV-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: 973.37

Molecular Weight (Monoisotopic): 972.6789

AlogP: 11.80

#Rotatable Bonds: 28

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: 13.10

CX LogD: 13.09

Aromatic Rings: 4

Heavy Atoms: 71

QED Weighted: 0.01

Np Likeness Score: 0.14

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