1,6-bis(4-isopropoxyphenyl)-1H-indole

ID: ALA4877127

Chembl Id: CHEMBL4877127

PubChem CID: 134179284

Max Phase: Preclinical

Molecular Formula: C26H27NO2

Molecular Weight: 385.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-c2ccc3ccn(-c4ccc(OC(C)C)cc4)c3c2)cc1

Standard InChI:  InChI=1S/C26H27NO2/c1-18(2)28-24-11-7-20(8-12-24)22-6-5-21-15-16-27(26(21)17-22)23-9-13-25(14-10-23)29-19(3)4/h5-19H,1-4H3

Standard InChI Key:  YNJMEMFHKOOQNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4877127

   ---

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: 385.51

Molecular Weight (Monoisotopic): 385.2042

AlogP: 6.87

#Rotatable Bonds: 6

Polar Surface Area: 23.39

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -0.78

References

1. Plewe MB, Gantla VR, Sokolova NV, Shin YJ, Naik S, Brown ER, Fetsko A, Zhang L, Kalveram B, Freiberg AN, Henkel G, McCormack K..  (2021)  Discovery of a novel highly potent broad-spectrum heterocyclic chemical series of arenavirus cell entry inhibitors.,  41  [PMID:33965007] [10.1016/j.bmcl.2021.127983]

Source

Source(1):

• Scientific Literature