2-Amino-5-guanidino-pentanoic acid (1-tridecanoyl-piperidin-2-ylmethyl)-amide

ID: ALA322371

Chembl Id: CHEMBL322371

PubChem CID: 44330901

Max Phase: Preclinical

Molecular Formula: C25H50N6O2

Molecular Weight: 466.72

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H50N6O2/c1-2-3-4-5-6-7-8-9-10-11-17-23(32)31-19-13-12-15-21(31)20-30-24(33)22(26)16-14-18-29-25(27)28/h21-22H,2-20,26H2,1H3,(H,30,33)(H4,27,28,29)/t21?,22-/m0/s1

Standard InChI Key:  KJOIXGYPGBBKHG-KEKNWZKVSA-N

Alternative Forms

1. Parent:

   

   ALA322371

   (2S)-2-amino-5-(diaminomethylideneamino)-N-[(1-tridecanoylpiperidin-2-yl)methyl]pentanamide

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: 466.72

Molecular Weight (Monoisotopic): 466.3995

AlogP: 3.18

#Rotatable Bonds: 18

Polar Surface Area: 139.83

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.38

CX LogP: 3.18

CX LogD: 0.03

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.14

Np Likeness Score: 0.08

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