(R,S)-2-Amino-3-(1-ethyl-4-hydroxy-1H-1,2,3-triazol-5-yl)propanoic Acid

ID: ALA4529665

Chembl Id: CHEMBL4529665

PubChem CID: 155545606

Max Phase: Preclinical

Molecular Formula: C7H12N4O3

Molecular Weight: 200.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1nnc(O)c1CC(N)C(=O)O

Standard InChI:  InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)

Standard InChI Key:  ROBLGUMDXHEHOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4529665

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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: 200.20

Molecular Weight (Monoisotopic): 200.0909

AlogP: -1.04

#Rotatable Bonds: 4

Polar Surface Area: 114.26

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.47

CX Basic pKa: 9.18

CX LogP: -2.63

CX LogD: -4.40

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.57

Np Likeness Score: -0.75

References

1. Sainas S, Temperini P, Farnsworth JC, Yi F, Møllerud S, Jensen AA, Nielsen B, Passoni A, Kastrup JS, Hansen KB, Boschi D, Pickering DS, Clausen RP, Lolli ML..  (2019)  Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.,  62  (9): [PMID:30943028] [10.1021/acs.jmedchem.8b01986]

Source

Source(1):

• Scientific Literature