2-[5-(2,2-dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonyl-phenyl)phenyl]ethyl]-imidazol-1-yl]acetic acid

ID: ALA4514194

Chembl Id: CHEMBL4514194

PubChem CID: 132538074

Max Phase: Preclinical

Molecular Formula: C26H29FN2O4

Molecular Weight: 452.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CC(=O)O)cc1

Standard InChI:  InChI=1S/C26H29FN2O4/c1-26(2,3)14-19-15-28-22(29(19)16-23(30)31)13-10-17-8-11-18(12-9-17)20-6-5-7-21(27)24(20)25(32)33-4/h5-9,11-12,15H,10,13-14,16H2,1-4H3,(H,30,31)

Standard InChI Key:  YRUAZZGWLPFYLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4514194

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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: 452.53

Molecular Weight (Monoisotopic): 452.2111

AlogP: 4.93

#Rotatable Bonds: 8

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.32

CX Basic pKa: 7.54

CX LogP: 4.20

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.81

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