1-(cyclopentylmethyl)-3-(3-(5-methyl-1H-imidazol-1-yl)propyl)-1-(3-methyl-1H-indazol-6-yl)urea

ID: ALA5287602

Chembl Id: CHEMBL5287602

Max Phase: Preclinical

Molecular Formula: C22H30N6O

Molecular Weight: 394.52

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2cc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)ccc12

Standard InChI:  InChI=1S/C22H30N6O/c1-16-13-23-15-27(16)11-5-10-24-22(29)28(14-18-6-3-4-7-18)19-8-9-20-17(2)25-26-21(20)12-19/h8-9,12-13,15,18H,3-7,10-11,14H2,1-2H3,(H,24,29)(H,25,26)

Standard InChI Key:  XGQBWUPWPHJCNV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5287602

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Associated Targets(Human)

QPCT Tchem Glutaminyl-peptide cyclotransferase (1121 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
QPCTL Tchem Glutaminyl-peptide cyclotransferase-like protein (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

HT-22 (3261 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Qpct Glutaminyl-peptide cyclotransferase (8 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: 394.52Molecular Weight (Monoisotopic): 394.2481AlogP: 4.17#Rotatable Bonds: 7
Polar Surface Area: 78.84Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.33CX LogP: 2.26CX LogD: 2.07
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.59Np Likeness Score: -1.58

References

1. Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J..  (2022)  Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents.,  244  [PMID:36265279] [10.1016/j.ejmech.2022.114837]

Source