ID: ALA2333180

Max Phase: Preclinical

Molecular Formula: C23H36N2O6

Molecular Weight: 436.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H36N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)24-21(23(28)29)22(27)18-14-16-19(17-15-18)25(30)31/h14-17,21-22,27H,2-13H2,1H3,(H,24,26)(H,28,29)/t21-,22+/m0/s1

Standard InChI Key:  AZSDEYZBJXKJET-FCHUYYIVSA-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: 436.55

Molecular Weight (Monoisotopic): 436.2573

AlogP: 4.90

#Rotatable Bonds: 17

Polar Surface Area: 129.77

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: 5.51

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: -0.20

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