4'-(2-(1-(2-carboxyethyl)-5-neopentyl-1H-imidazol-2-yl)ethyl)-3-fluorobiphenyl-2-carboxylic acid

ID: ALA4451347

Chembl Id: CHEMBL4451347

PubChem CID: 155521672

Max Phase: Preclinical

Molecular Formula: C26H29FN2O4

Molecular Weight: 452.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCC(=O)O

Standard InChI:  InChI=1S/C26H29FN2O4/c1-26(2,3)15-19-16-28-22(29(19)14-13-23(30)31)12-9-17-7-10-18(11-8-17)20-5-4-6-21(27)24(20)25(32)33/h4-8,10-11,16H,9,12-15H2,1-3H3,(H,30,31)(H,32,33)

Standard InChI Key:  SUZUAOYIRQLNOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4451347

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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: 5.24

#Rotatable Bonds: 9

Polar Surface Area: 92.42

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.92

CX Basic pKa: 7.53

CX LogP: 4.02

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.77

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