(R*)-2-((S*)-2-amino-4,5-dihydrothiazol-4-yl)propanoic Acid

ID: ALA4455221

Chembl Id: CHEMBL4455221

PubChem CID: 155524561

Max Phase: Preclinical

Molecular Formula: C6H10N2O2S

Molecular Weight: 174.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](C(=O)O)[C@H]1CSC(N)=N1

Standard InChI:  InChI=1S/C6H10N2O2S/c1-3(5(9)10)4-2-11-6(7)8-4/h3-4H,2H2,1H3,(H2,7,8)(H,9,10)/t3-,4-/m1/s1

Standard InChI Key:  HQCCRLRYTXVTRA-QWWZWVQMSA-N

Alternative Forms

1. Parent:

   

   ALA4455221

   ---

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: 174.22

Molecular Weight (Monoisotopic): 174.0463

AlogP: 0.14

#Rotatable Bonds: 2

Polar Surface Area: 75.68

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.66

CX Basic pKa: 8.93

CX LogP: -1.12

CX LogD: -1.13

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.62

Np Likeness Score: 0.49

References

1. Giraudo A, Krall J, Bavo F, Nielsen B, Kongstad KT, Rolando B, De Blasio R, Gloriam DE, Löffler R, Thiesen L, Harpsøe K, Frydenvang K, Boschi D, Wellendorph P, Lolli ML, Jensen AA, Frølund B..  (2019)  Five-Membered N-Heterocyclic Scaffolds as Novel Amino Bioisosteres at γ-Aminobutyric Acid (GABA) Type A Receptors and GABA Transporters.,  62  (12): [PMID:31117514] [10.1021/acs.jmedchem.9b00026]

Source

Source(1):

• Scientific Literature