ID: ALA1173112

Max Phase: Preclinical

Molecular Formula: C26H43N3O5

Molecular Weight: 477.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)NC[C@@H]1NN(C(=O)OCc2ccccc2)[C@@H](C)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C26H43N3O5/c1-3-4-5-6-7-8-9-10-14-17-23(30)27-18-22-25(32)24(31)20(2)29(28-22)26(33)34-19-21-15-12-11-13-16-21/h11-13,15-16,20,22,24-25,28,31-32H,3-10,14,17-19H2,1-2H3,(H,27,30)/t20-,22-,24+,25-/m0/s1

Standard InChI Key:  GQIVAJMVTPVOAF-INWJIATQSA-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: 477.65

Molecular Weight (Monoisotopic): 477.3203

AlogP: 3.66

#Rotatable Bonds: 14

Polar Surface Area: 111.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.19

CX Basic pKa: 2.71

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 0.05

References

1. Moreno-Clavijo E, Carmona AT, Moreno-Vargas AJ, Rodríguez-Carvajal MA, Robina I..  (2010)  Synthesis and inhibitory activities of novel C-3 substituted azafagomines: a new type of selective inhibitors of α-L-fucosidases.,  18  (13): [PMID:20570156] [10.1016/j.bmc.2010.05.026]

Source

Source(1):

• Scientific Literature