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Compounds
ALA4206982

(S)-2-amino-5-hydroxy-4-oxopentanoic acid

ID: ALA4206982

Cas Number: 26911-39-7

PubChem CID: 160754

Max Phase: Preclinical

Molecular Formula: C5H9NO4

Molecular Weight: 147.13

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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

Standard InChI: InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h4,7H,1-2,6H2,(H,9,10)/t4-/m0/s1

Standard InChI Key: FRTKOPTWTJLHNO-BYPYZUCNSA-N

Molfile:

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   18.8037  -11.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5155  -10.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0918  -10.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8037  -12.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3841  -11.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273  -11.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9392  -10.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273  -12.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6510  -11.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9392  -10.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  1
  7  9  2  0
  7 10  1  0
M  END

Alternative Forms

Parent:

ALA4206982
5-Hydroxy-4-oxonorvaline

Associated Targets(non-human)

Kluyveromyces marxianus (909 Activities)

Explore this target

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

Molecule Features

Natural Product: Yes	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: 147.13	Molecular Weight (Monoisotopic): 147.0532	AlogP: -1.65	#Rotatable Bonds: 4
Polar Surface Area: 100.62	Molecular Species: ZWITTERION	HBA: 4	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.87	CX Basic pKa: 8.67	CX LogP: -3.97	CX LogD: -3.99
Aromatic Rings: ┄	Heavy Atoms: 10	QED Weighted: 0.44	Np Likeness Score: 1.55

References

1. Liu N, Tu J, Dong G, Wang Y, Sheng C.. (2018) Emerging New Targets for the Treatment of Resistant Fungal Infections., 61 (13): [PMID:29294275] [10.1021/acs.jmedchem.7b01413]

Source

Source(1):

Scientific Literature

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