(2S,4S)-1-(4-(aminomethyl)-3-methoxybenzoyl)-4-(5-(2-methoxyethoxy)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpyrrolidine-2-carboxamide

ID: ALA4550207

Chembl Id: CHEMBL4550207

PubChem CID: 155550748

Max Phase: Preclinical

Molecular Formula: C27H36N4O5

Molecular Weight: 496.61

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCOC)C2)CN1C(=O)c1ccc(CN)c(OC)c1

Standard InChI:  InChI=1S/C27H36N4O5/c1-29-26(32)23-14-21(17-31(23)27(33)18-7-8-19(15-28)25(13-18)35-3)30-10-9-22-20(16-30)5-4-6-24(22)36-12-11-34-2/h4-8,13,21,23H,9-12,14-17,28H2,1-3H3,(H,29,32)/t21-,23-/m0/s1

Standard InChI Key:  OBAPCSRNRUUGDW-GMAHTHKFSA-N

Alternative Forms

  1. Parent:

    ALA4550207

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Associated Targets(Human)

CTRC Tchem Chymotrypsin (134 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ELANE Tclin Leukocyte elastase (8173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F10 Tclin Coagulation factor X (9693 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F2 Tclin Thrombin (11687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRSS1 Tclin Trypsin I (2306 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: 496.61Molecular Weight (Monoisotopic): 496.2686AlogP: 1.57#Rotatable Bonds: 9
Polar Surface Area: 106.36Molecular Species: BASEHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.63CX LogP: 0.87CX LogD: -0.62
Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.51Np Likeness Score: -0.72

References

1. Brandl T, Simic O, Skaanderup PR, Namoto K, Berst F, Ehrhardt C, Schiering N, Mueller I, Woelcke J..  (2016)  Trypsin inhibitors for the treatment of pancreatitis.,  26  (17): [PMID:27476144] [10.1016/j.bmcl.2016.07.029]

Source