Methyl 3-fluoro-4'-(2-(1-(2-hydroxyethyl)-5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylate

ID: ALA4482945

Chembl Id: CHEMBL4482945

PubChem CID: 155539847

Max Phase: Preclinical

Molecular Formula: C26H31FN2O3

Molecular Weight: 438.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCO)cc1

Standard InChI:  InChI=1S/C26H31FN2O3/c1-26(2,3)16-20-17-28-23(29(20)14-15-30)13-10-18-8-11-19(12-9-18)21-6-5-7-22(27)24(21)25(31)32-4/h5-9,11-12,17,30H,10,13-16H2,1-4H3

Standard InChI Key:  UJGZCLQFQICXLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4482945

   ---

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: 438.54

Molecular Weight (Monoisotopic): 438.2319

AlogP: 4.84

#Rotatable Bonds: 8

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.25

CX LogP: 5.34

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.79

References

1. Kiyotsuka Y, Shimada K, Kobayashi S, Suzuki M, Akiu M, Asano M, Sogawa Y, Hara T, Konishi M, Abe-Ohya R, Izumi M, Nagai Y, Yoshida K, Abe Y, Takamori H, Takahashi H..  (2016)  Synthesis and biological evaluation of novel imidazol-1-ylacetic acid derivatives as non-brain penetrant bombesin receptor subtype-3 (BRS-3) agonists.,  26  (17): [PMID:27491709] [10.1016/j.bmcl.2016.07.056]

Source

Source(1):

• Scientific Literature