2-((5-(2-(3,4-dimethoxyphenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazol-2-yl)thio)-N-(pyridin-3-ylmethyl)ethan-1-amine

ID: ALA5282345

Chembl Id: CHEMBL5282345

Max Phase: Preclinical

Molecular Formula: C28H31FN4O2S

Molecular Weight: 506.65

Names and Identifiers

Canonical SMILES:  COc1ccc(C(C)(C)c2cnc(SCCNCc3cccnc3)n2-c2ccc(F)cc2)cc1OC

Standard InChI:  InChI=1S/C28H31FN4O2S/c1-28(2,21-7-12-24(34-3)25(16-21)35-4)26-19-32-27(33(26)23-10-8-22(29)9-11-23)36-15-14-31-18-20-6-5-13-30-17-20/h5-13,16-17,19,31H,14-15,18H2,1-4H3

Standard InChI Key:  QIQKVAQEZZDPLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282345

   ---

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: 506.65

Molecular Weight (Monoisotopic): 506.2152

AlogP: 5.63

#Rotatable Bonds: 11

Polar Surface Area: 61.20

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 5.36

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.51

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