1-benzyl-3-(((3-methoxybenzyl)amino)methyl)-1H-indole-2-carboxylic acid

ID: ALA5194025

Chembl Id: CHEMBL5194025

PubChem CID: 53207198

Max Phase: Preclinical

Molecular Formula: C25H24N2O3

Molecular Weight: 400.48

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(CNCc2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)c1

Standard InChI:  InChI=1S/C25H24N2O3/c1-30-20-11-7-10-19(14-20)15-26-16-22-21-12-5-6-13-23(21)27(24(22)25(28)29)17-18-8-3-2-4-9-18/h2-14,26H,15-17H2,1H3,(H,28,29)

Standard InChI Key:  LRGBDUDMMXFLFU-UHFFFAOYSA-N

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

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: 400.48Molecular Weight (Monoisotopic): 400.1787AlogP: 4.69#Rotatable Bonds: 8
Polar Surface Area: 63.49Molecular Species: ZWITTERIONHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.12CX Basic pKa: 8.56CX LogP: 2.25CX LogD: 2.23
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.45Np Likeness Score: -0.98

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