ID: ALA3216051

Max Phase: Preclinical

Molecular Formula: C15H26Cl2N4O3

Molecular Weight: 308.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1NN[C@@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@H](O)[C@@H]1O.Cl.Cl

Standard InChI:  InChI=1S/C15H24N4O3.2ClH/c1-9-13(20)14(21)12(19-18-9)8-17-15(22)11(16)7-10-5-3-2-4-6-10;;/h2-6,9,11-14,18-21H,7-8,16H2,1H3,(H,17,22);2*1H/t9-,11+,12+,13-,14+;;/m1../s1

Standard InChI Key:  QJTPNTSWZYMSSA-TVAIXJBNSA-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: 308.38

Molecular Weight (Monoisotopic): 308.1848

AlogP: -1.74

#Rotatable Bonds: 5

Polar Surface Area: 119.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa: 8.01

CX LogP: -1.22

CX LogD: -1.92

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: 0.59

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