5-((1-(2-chloro-4-fluorophenyl)-1H-benzo[d]imidazol-2-yl)methoxy)isoquinoline

ID: ALA5286375

Chembl Id: CHEMBL5286375

Max Phase: Preclinical

Molecular Formula: C23H15ClFN3O

Molecular Weight: 403.84

Names and Identifiers

Canonical SMILES:  Fc1ccc(-n2c(COc3cccc4cnccc34)nc3ccccc32)c(Cl)c1

Standard InChI:  InChI=1S/C23H15ClFN3O/c24-18-12-16(25)8-9-20(18)28-21-6-2-1-5-19(21)27-23(28)14-29-22-7-3-4-15-13-26-11-10-17(15)22/h1-13H,14H2

Standard InChI Key:  TWZJZBRAAGXRQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286375

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.84

Molecular Weight (Monoisotopic): 403.0888

AlogP: 5.95

#Rotatable Bonds: 4

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.63

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.68

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature