Tert-butyl-N-[(2S)-3-methyl-1-[(2S)-2-{[2-methyl-4,5-dioxoheptan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

ID: ALA4435385

Chembl Id: CHEMBL4435385

PubChem CID: 155511283

Max Phase: Preclinical

Molecular Formula: C23H39N3O6

Molecular Weight: 453.58

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C23H39N3O6/c1-9-16(27)19(28)17(13(2)3)24-20(29)15-11-10-12-26(15)21(30)18(14(4)5)25-22(31)32-23(6,7)8/h13-15,17-18H,9-12H2,1-8H3,(H,24,29)(H,25,31)/t15-,17?,18-/m0/s1

Standard InChI Key:  ZFZGZWSOLORCTD-YKOWGRMDSA-N

Alternative Forms

  1. Parent:

    ALA4435385

    ---

Associated Targets(Human)

ELANE Tclin Leukocyte elastase (8173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRSS1 Tclin Trypsin (2137 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Chlamydia trachomatis (699 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chlamydia pecorum (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 453.58Molecular Weight (Monoisotopic): 453.2839AlogP: 2.22#Rotatable Bonds: 9
Polar Surface Area: 121.88Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.33CX Basic pKa: CX LogP: 3.21CX LogD: 3.21
Aromatic Rings: Heavy Atoms: 32QED Weighted: 0.52Np Likeness Score: -0.49

References

1. Agbowuro AA, Hwang J, Peel E, Mazraani R, Springwald A, Marsh JW, McCaughey L, Gamble AB, Huston WM, Tyndall JDA..  (2019)  Structure-activity analysis of peptidic Chlamydia HtrA inhibitors.,  27  (18): [PMID:31395511] [10.1016/j.bmc.2019.07.049]

Source