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

ID: ALA4476111

Chembl Id: CHEMBL4476111

PubChem CID: 155538227

Max Phase: Preclinical

Molecular Formula: C25H27FN2O4

Molecular Weight: 438.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CC(=O)O

Standard InChI:  InChI=1S/C25H27FN2O4/c1-25(2,3)13-18-14-27-21(28(18)15-22(29)30)12-9-16-7-10-17(11-8-16)19-5-4-6-20(26)23(19)24(31)32/h4-8,10-11,14H,9,12-13,15H2,1-3H3,(H,29,30)(H,31,32)

Standard InChI Key:  LLRZUZCSJJVZPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476111

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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: 438.50

Molecular Weight (Monoisotopic): 438.1955

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 92.42

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.91

CX Basic pKa: 7.54

CX LogP: 3.73

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

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