N-(9-N-tert-butoxycarbonylaminonyl)-5,6-oxomethylidene-1-deoxymannojirimycin

ID: ALA4518572

Chembl Id: CHEMBL4518572

PubChem CID: 155541495

Max Phase: Preclinical

Molecular Formula: C21H39N3O7

Molecular Weight: 445.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21

Standard InChI:  InChI=1S/C21H39N3O7/c1-21(2,3)31-19(28)23-12-10-8-6-4-5-7-9-11-22-18-17(27)16(26)15(25)14-13-30-20(29)24(14)18/h14-18,22,25-27H,4-13H2,1-3H3,(H,23,28)/t14-,15-,16+,17+,18+/m1/s1

Standard InChI Key:  ACEPQQMRMFJNFI-ZBRFXRBCSA-N

Alternative Forms

1. Parent:

   

   ALA4518572

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.56

Molecular Weight (Monoisotopic): 445.2788

AlogP: 1.07

#Rotatable Bonds: 11

Polar Surface Area: 140.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.72

CX Basic pKa: 7.81

CX LogP: 1.32

CX LogD: 0.76

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: 0.08

References

1. Rísquez-Cuadro R, Matsumoto R, Ortega-Caballero F, Nanba E, Higaki K, García Fernández JM, Ortiz Mellet C..  (2019)  Pharmacological Chaperones for the Treatment of α-Mannosidosis.,  62  (12): [PMID:31017416] [10.1021/acs.jmedchem.9b00153]

Source

Source(1):

• Scientific Literature