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

ID: ALA4557722

Chembl Id: CHEMBL4557722

PubChem CID: 155554592

Max Phase: Preclinical

Molecular Formula: C32H35FN2O4

Molecular Weight: 530.64

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCOc2cccc(O)c2)cc1

Standard InChI:  InChI=1S/C32H35FN2O4/c1-32(2,3)20-24-21-34-29(35(24)17-18-39-26-8-5-7-25(36)19-26)16-13-22-11-14-23(15-12-22)27-9-6-10-28(33)30(27)31(37)38-4/h5-12,14-15,19,21,36H,13,16-18,20H2,1-4H3

Standard InChI Key:  XLBWPNVCDZGWTN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4557722

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Associated Targets(Human)

BRS3 Tchem Bombesin receptor subtype-3 (700 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Brs3 Bombesin receptor subtype-3 (412 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 530.64Molecular Weight (Monoisotopic): 530.2581AlogP: 6.63#Rotatable Bonds: 10
Polar Surface Area: 73.58Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.49CX Basic pKa: 7.25CX LogP: 7.37CX LogD: 7.16
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.23Np Likeness Score: -0.76

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