ID: ALA2011641

Max Phase: Preclinical

Molecular Formula: C22H39NO4

Molecular Weight: 381.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C22H39NO4/c1-15-20(25)21(26)19(24)13-23(15)5-3-2-4-6-27-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h15-21,24-26H,2-14H2,1H3/t15-,16?,17?,18?,19+,20-,21-,22?/m1/s1

Standard InChI Key:  KXTURQBKONIXJN-LNOKHKNASA-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: 381.56

Molecular Weight (Monoisotopic): 381.2879

AlogP: 2.18

#Rotatable Bonds: 8

Polar Surface Area: 73.16

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.93

CX Basic pKa: 8.64

CX LogP: 1.95

CX LogD: 0.68

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: 0.56

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