2,6-Diamino-hexanoic acid (1-hexadecanoyl-piperidin-2-ylmethyl)-amide

ID: ALA100289

Chembl Id: CHEMBL100289

PubChem CID: 44330714

Max Phase: Preclinical

Molecular Formula: C28H56N4O2

Molecular Weight: 480.78

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN

Standard InChI:  InChI=1S/C28H56N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-27(33)32-23-18-16-19-25(32)24-31-28(34)26(30)20-15-17-22-29/h25-26H,2-24,29-30H2,1H3,(H,31,34)/t25?,26-/m0/s1

Standard InChI Key:  TWUYFJVHROCHBJ-AMVUTOCUSA-N

Associated Targets(non-human)

Prkca Protein kinase C, PKC; classical (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Prkaca cAMP-dependent protein kinase alpha-catalytic subunit (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 480.78Molecular Weight (Monoisotopic): 480.4403AlogP: 5.42#Rotatable Bonds: 21
Polar Surface Area: 101.45Molecular Species: BASEHBA: 4HBD: 3
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.21CX LogP: 5.34CX LogD: 1.66
Aromatic Rings: Heavy Atoms: 34QED Weighted: 0.19Np Likeness Score: -0.11

References

1. Shearer BG, Sullivan JP, Carter JP, Mathew RM, Waid P, Connor JR, Patch RJ, Burch RM..  (1991)  Substituted 2-(aminomethyl)piperidines: a novel class of selective protein kinase C inhibitors.,  34  (9): [PMID:1895309] [10.1021/jm00113a038]

Source