3-fluoro-4'-(2-(1-(2-(3-hydroxyphenoxy)ethyl)-5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid

ID: ALA4435571

Chembl Id: CHEMBL4435571

PubChem CID: 155511392

Max Phase: Preclinical

Molecular Formula: C31H33FN2O4

Molecular Weight: 516.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCOc1cccc(O)c1

Standard InChI:  InChI=1S/C31H33FN2O4/c1-31(2,3)19-23-20-33-28(34(23)16-17-38-25-7-4-6-24(35)18-25)15-12-21-10-13-22(14-11-21)26-8-5-9-27(32)29(26)30(36)37/h4-11,13-14,18,20,35H,12,15-17,19H2,1-3H3,(H,36,37)

Standard InChI Key:  KDSHVIVQYIAHFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435571

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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: 516.61

Molecular Weight (Monoisotopic): 516.2424

AlogP: 6.55

#Rotatable Bonds: 10

Polar Surface Area: 84.58

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.93

CX Basic pKa: 7.25

CX LogP: 5.72

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.73

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