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1-(4-methoxybenzyl)-3-(((3-methoxybenzyl)amino)methyl)-6-(trifluoromethyl)-1H-indole-2-carboxylic acid

ID: ALA5170954

PubChem CID: 168270908

Max Phase: Preclinical

Molecular Formula: C27H25F3N2O4

Molecular Weight: 498.50

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccc(C(F)(F)F)cc32)cc1

Standard InChI:  InChI=1S/C27H25F3N2O4/c1-35-20-9-6-17(7-10-20)16-32-24-13-19(27(28,29)30)8-11-22(24)23(25(32)26(33)34)15-31-14-18-4-3-5-21(12-18)36-2/h3-13,31H,14-16H2,1-2H3,(H,33,34)

Standard InChI Key:  SFFXRHBUCVXNEO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5170954

    ---

Associated Targets(Human)

Bel-7402 (4577 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
YWHAH Tbio 14-3-3 protein eta (23 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

Biocomponents

Calculated Properties

Molecular Weight: 498.50Molecular Weight (Monoisotopic): 498.1766AlogP: 5.71#Rotatable Bonds: 9
Polar Surface Area: 72.72Molecular Species: ZWITTERIONHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.12CX Basic pKa: 8.55CX LogP: 2.97CX LogD: 2.95
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.31Np Likeness Score: -1.09

References

1. Gao Z, Fan T, Chen L, Yang M, Wai Wong VK, Chen D, Liu Z, Zhou Y, Wu W, Qiu Z, Zhang C, Li Y, Jiang Y..  (2022)  Design, synthesis and antitumor evaluation of novel 1H-indole-2-carboxylic acid derivatives targeting 14-3-3η protein.,  238  [PMID:35525080] [10.1016/j.ejmech.2022.114402]

Source