Resiquimod

ID: ALA4532249

Chembl Id: CHEMBL4532249

PubChem CID: 88980193

Max Phase: Preclinical

Molecular Formula: C18H23N3O2

Molecular Weight: 313.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOCc1nc2c(N)cc3ccccc3c2n1CC(C)(C)O

Standard InChI:  InChI=1S/C18H23N3O2/c1-4-23-10-15-20-16-14(19)9-12-7-5-6-8-13(12)17(16)21(15)11-18(2,3)22/h5-9,22H,4,10-11,19H2,1-3H3

Standard InChI Key:  SSIDNPWKOYBFDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4532249

   1-[4-Amino-2-(ethoxymethyl)benzo[g]benzimidazol-1-yl]-2-methylpropan-2-ol

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: 313.40

Molecular Weight (Monoisotopic): 313.1790

AlogP: 3.08

#Rotatable Bonds: 5

Polar Surface Area: 73.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.45

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -0.46

References

1. Akinbobuyi B, Wang L, Upchurch KC, Byrd MR, Chang CA, Quintana JM, Petersen RE, Seifert ZJ, Boquin JR, Oh S, Kane RR..  (2016)  Synthesis and immunostimulatory activity of substituted TLR7 agonists.,  26  (17): [PMID:27476423] [10.1016/j.bmcl.2016.07.049]

Source

Source(1):

• Scientific Literature