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3-(4-chlorophenyl)-N'-ethyl-N-[2-(ethylamino)ethyl]-N'-indan-2-yl-pentanediamide

ID: ALA5182992

Chembl Id: CHEMBL5182992

PubChem CID: 168282083

Max Phase: Preclinical

Molecular Formula: C26H34ClN3O2

Molecular Weight: 456.03

Associated Items:

Names and Identifiers

Canonical SMILES:  CCNCCNC(=O)CC(CC(=O)N(CC)C1Cc2ccccc2C1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H34ClN3O2/c1-3-28-13-14-29-25(31)17-22(19-9-11-23(27)12-10-19)18-26(32)30(4-2)24-15-20-7-5-6-8-21(20)16-24/h5-12,22,24,28H,3-4,13-18H2,1-2H3,(H,29,31)

Standard InChI Key:  FXXLNEHWUXTKCM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5182992

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Associated Targets(Human)

AHCY Tchem Adenosylhomocysteinase (906 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MGC-803 (6426 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vesicular stomatitis virus (4460 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Respiratory syncytial virus (3434 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

Calculated Properties

Molecular Weight: 456.03Molecular Weight (Monoisotopic): 455.2340AlogP: 3.95#Rotatable Bonds: 11
Polar Surface Area: 61.44Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.66CX LogP: 3.59CX LogD: 1.37
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.50Np Likeness Score: -0.88

References

1. Lv YB, Chen C, Yu QM, Lyu L, Peng YF, Tan XD..  (2022)  Synthesis and biological evaluation of novel pentanediamide derivatives as S-adenosyl-l-homocysteine hydrolase inhibitors.,  72  [PMID:35809817] [10.1016/j.bmcl.2022.128880]

Source