2-Amino-3-hydroxy-N-(1-tridecanoyl-piperidin-2-ylmethyl)-propionamide

ID: ALA99372

Chembl Id: CHEMBL99372

PubChem CID: 44330851

Max Phase: Preclinical

Molecular Formula: C22H43N3O3

Molecular Weight: 397.60

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-15-21(27)25-16-13-12-14-19(25)17-24-22(28)20(23)18-26/h19-20,26H,2-18,23H2,1H3,(H,24,28)/t19?,20-/m0/s1

Standard InChI Key:  YCQFEQCXDVEQBK-ANYOKISRSA-N

Alternative Forms

1. Parent:

   

   ALA99372

   (2S)-2-amino-3-hydroxy-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide

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: 397.60

Molecular Weight (Monoisotopic): 397.3304

AlogP: 3.11

#Rotatable Bonds: 15

Polar Surface Area: 95.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 3.09

CX LogD: 2.51

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.24

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