ID: ALA2333182

Max Phase: Preclinical

Molecular Formula: C23H40N2O3

Molecular Weight: 392.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C23H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)25-21(18-26)23(28)19-14-16-20(24)17-15-19/h14-17,21,23,26,28H,2-13,18,24H2,1H3,(H,25,27)/t21-,23-/m1/s1

Standard InChI Key:  ZNAMHDMQWDCUDZ-FYYLOGMGSA-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: 392.58

Molecular Weight (Monoisotopic): 392.3039

AlogP: 4.48

#Rotatable Bonds: 16

Polar Surface Area: 95.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.45

CX Basic pKa: 4.19

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: 0.26

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