ID: ALA2011624

Max Phase: Preclinical

Molecular Formula: C22H39NO3

Molecular Weight: 365.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1[C@@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C22H39NO3/c24-15-20-21(25)5-4-7-23(20)6-2-1-3-8-26-16-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-21,24-25H,1-16H2/t17?,18?,19?,20-,21-,22?/m0/s1

Standard InChI Key:  FSVJCNOLLRABCZ-URANKQGBSA-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: 365.56

Molecular Weight (Monoisotopic): 365.2930

AlogP: 3.21

#Rotatable Bonds: 9

Polar Surface Area: 52.93

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 2.74

CX LogD: 0.93

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: 0.33

References

1. van den Berg RJ, Wennekes T, Ghisaidoobe A, Donker-Koopman WE, Strijland A, Boot RG, van der Marel GA, Aerts JM, Overkleeft HS..  (2011)  Assessment of partially deoxygenated deoxynojirimycin derivatives as glucosylceramide synthase inhibitors.,  2  (7): [PMID:24900342] [10.1021/ml200050s]

Source

Source(1):

• Scientific Literature