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

ID: ALA329705

Chembl Id: CHEMBL329705

PubChem CID: 15072989

Max Phase: Preclinical

Molecular Formula: C25H50N4O2

Molecular Weight: 438.70

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)/t22?,23-/m0/s1

Standard InChI Key:  HXQRGYNEDCHJPJ-WCSIJFPASA-N

Alternative Forms

1. Parent:

   

   ALA329705

   (2S)-2,6-Diamino-N-((1-tridecanoylpiperidin-2-yl)methyl)hexanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.70

Molecular Weight (Monoisotopic): 438.3934

AlogP: 4.25

#Rotatable Bonds: 18

Polar Surface Area: 101.45

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 4.01

CX LogD: 0.33

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -0.12

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

Source(1):

• Scientific Literature