ID: ALA1173113

Max Phase: Preclinical

Molecular Formula: C23H30N4O5

Molecular Weight: 442.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1[C@@H](O)[C@@H](O)[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)NN1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C23H30N4O5/c1-15-20(28)21(29)19(13-25-22(30)18(24)12-16-8-4-2-5-9-16)26-27(15)23(31)32-14-17-10-6-3-7-11-17/h2-11,15,18-21,26,28-29H,12-14,24H2,1H3,(H,25,30)/t15-,18-,19-,20+,21-/m0/s1

Standard InChI Key:  HCQUKTNNULZQJI-KJRRRBQDSA-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: 442.52

Molecular Weight (Monoisotopic): 442.2216

AlogP: 0.31

#Rotatable Bonds: 7

Polar Surface Area: 137.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.19

CX Basic pKa: 8.01

CX LogP: 0.83

CX LogD: 0.13

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: 0.18

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