2-Amino-pentanedioic acid 5-amide 1-[(1-tridecanoyl-piperidin-2-ylmethyl)-amide]

ID: ALA98542

Chembl Id: CHEMBL98542

PubChem CID: 44330850

Max Phase: Preclinical

Molecular Formula: C24H46N4O3

Molecular Weight: 438.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-15-23(30)28-18-13-12-14-20(28)19-27-24(31)21(25)16-17-22(26)29/h20-21H,2-19,25H2,1H3,(H2,26,29)(H,27,31)/t20?,21-/m0/s1

Standard InChI Key:  FOZJFUNCOLOFHZ-LBAQZLPGSA-N

Alternative Forms

1. Parent:

   

   ALA98542

   (2S)-2-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]pentanediamide

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: 438.66

Molecular Weight (Monoisotopic): 438.3570

AlogP: 3.39

#Rotatable Bonds: 17

Polar Surface Area: 118.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.23

CX LogP: 2.98

CX LogD: 2.10

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.30

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