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Compounds
ALA4091478

N-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)methyl)-3,3-dimethylbutanamide

ID: ALA4091478

PubChem CID: 137654394

Max Phase: Preclinical

Molecular Formula: C12H24N2O4

Molecular Weight: 260.33

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)CC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O

Standard InChI: InChI=1S/C12H24N2O4/c1-12(2,3)4-9(16)13-5-7-10(17)11(18)8(6-15)14-7/h7-8,10-11,14-15,17-18H,4-6H2,1-3H3,(H,13,16)/t7-,8+,10+,11-/m0/s1

Standard InChI Key: QCJJMKCUUIVJMI-URPMGSGRSA-N

Molfile:

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   18.6748   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8915   -8.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4760   -8.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706  -10.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4956  -10.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524   -9.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0831   -9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4181   -9.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6334   -9.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   -8.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848  -11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9798  -11.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5374   -9.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7101   -8.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950   -8.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6677   -7.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1073   -8.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5046   -9.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  9 10  1  0
  4 11  1  1
  5 12  1  1
  6 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
  2 18  1  0
M  END

Alternative Forms

Parent:

ALA4091478
---

Associated Targets(Human)

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 260.33	Molecular Weight (Monoisotopic): 260.1736	AlogP: -1.41	#Rotatable Bonds: 4
Polar Surface Area: 101.82	Molecular Species: BASE	HBA: 5	HBD: 5
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.20	CX Basic pKa: 8.67	CX LogP: -1.44	CX LogD: -2.73
Aromatic Rings: ┄	Heavy Atoms: 18	QED Weighted: 0.43	Np Likeness Score: 0.59

References

1. Cheng WC, Wang JH, Yun WY, Li HY, Hu JM.. (2017) Rapid preparation of (3R,4S,5R) polyhydroxylated pyrrolidine-based libraries to discover a pharmacological chaperone for treatment of Fabry disease., 126 [PMID:27744182] [10.1016/j.ejmech.2016.10.004]

Source

Source(1):

Scientific Literature

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