6-(3-(4-((4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)methyl)benzyl)ureido)-N-(4-hydroxy-3-methoxybenzyl)hexanamide

ID: ALA4853003

Chembl Id: CHEMBL4853003

PubChem CID: 163323741

Max Phase: Preclinical

Molecular Formula: C37H45N7O4

Molecular Weight: 651.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCCCCC(=O)NCc2ccc(O)c(OC)c2)cc1

Standard InChI:  InChI=1S/C37H45N7O4/c1-3-4-12-32-43-34-35(28-10-7-8-11-29(28)42-36(34)38)44(32)24-26-16-14-25(15-17-26)22-41-37(47)39-20-9-5-6-13-33(46)40-23-27-18-19-30(45)31(21-27)48-2/h7-8,10-11,14-19,21,45H,3-6,9,12-13,20,22-24H2,1-2H3,(H2,38,42)(H,40,46)(H2,39,41,47)

Standard InChI Key:  CAOWCHCEXLWZKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4853003

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 651.81

Molecular Weight (Monoisotopic): 651.3533

AlogP: 5.95

#Rotatable Bonds: 16

Polar Surface Area: 156.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.93

CX Basic pKa: 4.84

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: -0.76

References

1. Kimani FW, Manna S, Moser B, Shen J, Nihesh N, Esser-Kahn AP..  (2021)  Improving the Adjuvanticity of Small Molecule Immune Potentiators Using Covalently Linked NF-κB Modulators.,  12  (9.0): [PMID:34527180] [10.1021/acsmedchemlett.1c00267]

Source

Source(1):

• Scientific Literature