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

ID: ALA4865002

Chembl Id: CHEMBL4865002

PubChem CID: 134179277

Max Phase: Preclinical

Molecular Formula: C25H26N2O2

Molecular Weight: 386.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-c2ccc3cnn(-c4ccc(OC(C)C)cc4)c3c2)cc1

Standard InChI:  InChI=1S/C25H26N2O2/c1-17(2)28-23-11-7-19(8-12-23)20-5-6-21-16-26-27(25(21)15-20)22-9-13-24(14-10-22)29-18(3)4/h5-18H,1-4H3

Standard InChI Key:  VIWCOGHNVAGBPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4865002

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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: 386.50

Molecular Weight (Monoisotopic): 386.1994

AlogP: 6.27

#Rotatable Bonds: 6

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.63

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -1.01

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