N-(4-bromobenzyl)-N-methylbut-3-yn-1-amine

ID: ALA4465015

Chembl Id: CHEMBL4465015

PubChem CID: 61688114

Max Phase: Preclinical

Molecular Formula: C12H14BrN

Molecular Weight: 252.16

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C#CCCN(C)Cc1ccc(Br)cc1

Standard InChI:  InChI=1S/C12H14BrN/c1-3-4-9-14(2)10-11-5-7-12(13)8-6-11/h1,5-8H,4,9-10H2,2H3

Standard InChI Key:  HUGHNXGTQRXEFC-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

PYCR1 Tbio Pyrroline-5-carboxylate reductase 1, mitochondrial (71 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: 252.16Molecular Weight (Monoisotopic): 251.0310AlogP: 2.90#Rotatable Bonds: 4
Polar Surface Area: 3.24Molecular Species: BASEHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.70CX LogP: 3.20CX LogD: 1.88
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.74Np Likeness Score: -1.32

References

1. Milne K, Sun J, Zaal EA, Mowat J, Celie PHN, Fish A, Berkers CR, Forlani G, Loayza-Puch F, Jamieson C, Agami R..  (2019)  A fragment-like approach to PYCR1 inhibition.,  29  (18): [PMID:31362921] [10.1016/j.bmcl.2019.07.047]

Source