2-amino-3-(4-hydroxy-1-methyl-1H-1,2,3-triazol-5-yl)propanoic acid

ID: ALA3742451

Chembl Id: CHEMBL3742451

PubChem CID: 127039194

Max Phase: Preclinical

Molecular Formula: C6H10N4O3

Molecular Weight: 186.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nnc(O)c1CC(N)C(=O)O

Standard InChI:  InChI=1S/C6H10N4O3/c1-10-4(5(11)8-9-10)2-3(7)6(12)13/h3,11H,2,7H2,1H3,(H,12,13)

Standard InChI Key:  TYIWZXWKUZWIIO-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3742451

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2. Parent:

   

   ALA3742451

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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

Calculated Properties

Molecular Weight: 186.17

Molecular Weight (Monoisotopic): 186.0753

AlogP: -1.52

#Rotatable Bonds: 3

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: 1.33

CX Basic pKa: 9.19

CX LogP: -3.03

CX LogD: -4.76

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.53

Np Likeness Score: -0.36

References

1. Andersen JL, Lindberg S, Langgård M, Maltas PJ, Rønn LCB, Bundgaard C, Strandbygaard D, Thirup S, Watson SP..  (2017)  The identification of novel acid isostere based inhibitors of the VPS10P family sorting receptor Sortilin.,  27  (11): [PMID:28462834] [10.1016/j.bmcl.2017.02.028]

2. 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