4-(4-(3,5-dichloro-4-ethoxyphenyl)-1H-imidazol-2-yl)benzoic acid

ID: ALA4590840

Chembl Id: CHEMBL4590840

PubChem CID: 155568677

Max Phase: Preclinical

Molecular Formula: C18H14Cl2N2O3

Molecular Weight: 377.23

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1c(Cl)cc(-c2c[nH]c(-c3ccc(C(=O)O)cc3)n2)cc1Cl

Standard InChI:  InChI=1S/C18H14Cl2N2O3/c1-2-25-16-13(19)7-12(8-14(16)20)15-9-21-17(22-15)10-3-5-11(6-4-10)18(23)24/h3-9H,2H2,1H3,(H,21,22)(H,23,24)

Standard InChI Key:  LMKDPHVIITXSQW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4590840

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Associated Targets(non-human)

Rarb Retinoic acid receptor beta (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rara Retinoic acid receptor alpha (153 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rarg Retinoic acid receptor gamma (95 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: 377.23Molecular Weight (Monoisotopic): 376.0381AlogP: 5.15#Rotatable Bonds: 5
Polar Surface Area: 75.21Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.76CX Basic pKa: 5.34CX LogP: 3.53CX LogD: 1.85
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.65Np Likeness Score: -0.79

References

1. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT..  (2019)  Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury.,  29  (8): [PMID:30792038] [10.1016/j.bmcl.2019.02.011]

Source