ID: ALA2333176

Max Phase: Preclinical

Molecular Formula: C21H37N3O2

Molecular Weight: 363.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCCCCCCCCCC(=O)NCC(O)c1cccnc1

Standard InChI:  InChI=1S/C21H37N3O2/c1-24(2)16-11-9-7-5-3-4-6-8-10-14-21(26)23-18-20(25)19-13-12-15-22-17-19/h12-13,15,17,20,25H,3-11,14,16,18H2,1-2H3,(H,23,26)

Standard InChI Key:  BBXAGRFPLYJTHX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 363.55

Molecular Weight (Monoisotopic): 363.2886

AlogP: 3.69

#Rotatable Bonds: 15

Polar Surface Area: 65.46

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 9.79

CX LogP: 3.04

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -0.72

References

1. Bhabak KP, Kleuser B, Huwiler A, Arenz C..  (2013)  Effective inhibition of acid and neutral ceramidases by novel B-13 and LCL-464 analogues.,  21  (4): [PMID:23312611] [10.1016/j.bmc.2012.12.014]

Source

Source(1):

• Scientific Literature