ID: ALA1173832

Max Phase: Preclinical

Molecular Formula: C19H24ClN3O3

Molecular Weight: 341.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1NN[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]1O.Cl

Standard InChI:  InChI=1S/C19H23N3O3.ClH/c1-12-17(23)18(24)16(22-21-12)11-20-19(25)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h2-10,12,16-18,21-24H,11H2,1H3,(H,20,25);1H/t12-,16-,17+,18-;/m0./s1

Standard InChI Key:  JPMIFVDTFVHDRW-DVDIQFGZSA-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: 341.41

Molecular Weight (Monoisotopic): 341.1739

AlogP: 0.67

#Rotatable Bonds: 4

Polar Surface Area: 93.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.20

CX Basic pKa: 4.92

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: 0.08

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