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

ID: ALA4585527

Chembl Id: CHEMBL4585527

PubChem CID: 155557839

Max Phase: Preclinical

Molecular Formula: C25H30N2O2

Molecular Weight: 390.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1-c1ccc(CCCc2ncc(CC(C)(C)C)[nH]2)cc1

Standard InChI:  InChI=1S/C25H30N2O2/c1-25(2,3)16-20-17-26-23(27-20)11-7-8-18-12-14-19(15-13-18)21-9-5-6-10-22(21)24(28)29-4/h5-6,9-10,12-15,17H,7-8,11,16H2,1-4H3,(H,26,27)

Standard InChI Key:  OFCPMDCIDZQSEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4585527

   ---

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: 390.53

Molecular Weight (Monoisotopic): 390.2307

AlogP: 5.63

#Rotatable Bonds: 7

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.87

CX Basic pKa: 7.67

CX LogP: 6.11

CX LogD: 5.71

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.46

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