1-(2-(6-(pentan-3-yl)-2-(pyridin-4-yl)pyrimidin-4-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-1,4-diazepane

ID: ALA5266338

Chembl Id: CHEMBL5266338

Max Phase: Preclinical

Molecular Formula: C29H36F3N5

Molecular Weight: 511.64

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(CC)c1cc(CCN2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C29H36F3N5/c1-3-23(4-2)27-20-26(34-28(35-27)24-10-13-33-14-11-24)12-17-36-15-5-16-37(19-18-36)21-22-6-8-25(9-7-22)29(30,31)32/h6-11,13-14,20,23H,3-5,12,15-19,21H2,1-2H3

Standard InChI Key:  ZRSQFDFQUQRMMN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5266338

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Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ftsZ Cell division protein ftsZ (380 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: 511.64Molecular Weight (Monoisotopic): 511.2923AlogP: 6.21#Rotatable Bonds: 9
Polar Surface Area: 45.15Molecular Species: BASEHBA: 5HBD:
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 8.65CX LogP: 6.18CX LogD: 4.90
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.34Np Likeness Score: -1.32

References

1. Buroni S, Makarov V, Scoffone VC, Trespidi G, Riccardi G, Chiarelli LR..  (2020)  The cell division protein FtsZ as a cellular target to hit cystic fibrosis pathogens.,  190  [PMID:32066012] [10.1016/j.ejmech.2020.112132]

Source