1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(5-(4-morpholinophenyl)-2H-tetrazol-2-yl)propan-1-one

ID: ALA4582464

Chembl Id: CHEMBL4582464

PubChem CID: 3188643

Max Phase: Preclinical

Molecular Formula: C28H28N6O2

Molecular Weight: 480.57

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1

Standard InChI:  InChI=1S/C28H28N6O2/c1-20(28(35)33-25-8-4-2-6-21(25)10-11-22-7-3-5-9-26(22)33)34-30-27(29-31-34)23-12-14-24(15-13-23)32-16-18-36-19-17-32/h2-9,12-15,20H,10-11,16-19H2,1H3

Standard InChI Key:  YMNKISWXJOBEFZ-UHFFFAOYSA-N

Associated Targets(non-human)

Falcipain 2 (539 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cysteine protease falcipain-3 (103 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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: 480.57Molecular Weight (Monoisotopic): 480.2274AlogP: 4.20#Rotatable Bonds: 4
Polar Surface Area: 76.38Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.66CX LogD: 5.66
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.44Np Likeness Score: -1.41

References

1. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS..  (2019)  Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.,  163  [PMID:30530192] [10.1016/j.ejmech.2018.12.001]

Source