3-(4-(2-((tert-butyldiphenylsilyl)oxy)ethoxy)phenyl)-2-cyanoacrylic acid

ID: ALA5280660

Chembl Id: CHEMBL5280660

Max Phase: Preclinical

Molecular Formula: C28H29NO4Si

Molecular Weight: 471.63

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)[Si](OCCOc1ccc(/C=C(\C#N)C(=O)O)cc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C28H29NO4Si/c1-28(2,3)34(25-10-6-4-7-11-25,26-12-8-5-9-13-26)33-19-18-32-24-16-14-22(15-17-24)20-23(21-29)27(30)31/h4-17,20H,18-19H2,1-3H3,(H,30,31)/b23-20+

Standard InChI Key:  RZNFGGZVNAMPLT-BSYVCWPDSA-N

Alternative Forms

  1. Parent:

    ALA5280660

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Associated Targets(non-human)

Slc16a1 Monocarboxylate transporter 1 (151 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 471.63Molecular Weight (Monoisotopic): 471.1866AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Puri S, Juvale K..  (2020)  Monocarboxylate transporter 1 and 4 inhibitors as potential therapeutics for treating solid tumours: A review with structure-activity relationship insights.,  199  [PMID:32388280] [10.1016/j.ejmech.2020.112393]

Source