ID: ALA1256575

Max Phase: Preclinical

Molecular Formula: C8H18N2O3S

Molecular Weight: 222.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCS(=N)(=O)CCC(N)C(=O)O

Standard InChI:  InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)

Standard InChI Key:  KJQFBVYMGADDTQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 222.31

Molecular Weight (Monoisotopic): 222.1038

AlogP: 0.64

#Rotatable Bonds: 7

Polar Surface Area: 104.24

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.18

CX Basic pKa: 9.09

CX LogP: -2.97

CX LogD: -2.98

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: 0.35

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Galván I, Wakamatsu K, Alonso-Alvarez C, Solano F..  (2014)  Buthionine sulfoximine diverts the melanogenesis pathway toward the production of more soluble and degradable pigments.,  24  (9): [PMID:24703231] [10.1016/j.bmcl.2014.03.031]

5. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

6. Hu S,Sechi M,Singh PK,Dai L,McCann S,Sun D,Ljungman M,Neamati N.  (2020)  A Novel Redox Modulator Induces a GPX4-Mediated Cell Death That Is Dependent on Iron and Reactive Oxygen Species.,  63  (17): [PMID:32809827] [10.1021/acs.jmedchem.0c01016]

7. Wani, Tasaduq Hussain, Chowdhury, Goutam, Chakrabarty, Anindita.  (2021)  Generation of reactive oxygen species is the primary mode of action and cause of survivin suppression by sepantronium bromide (YM155),  12  (4.0): [PMID:34046628] [10.1039/d0md00383b]

8. de Lucio H, Revuelto A, Carriles AA, de Castro S, García-González S, García-Soriano JC, Alcón-Calderón M, Sánchez-Murcia PA, Hermoso JA, Gago F, Camarasa MJ, Jiménez-Ruiz A, Velázquez S..  (2022)  Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.,  244  [PMID:36332553] [10.1016/j.ejmech.2022.114878]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• IMI-CARE SARS-CoV-2 Data