ID: ALA541547

Max Phase: Preclinical

Molecular Formula: C5H13BrN2O5S

Molecular Weight: 212.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.NCCCS(=O)(=O)N(O)CC(=O)O

Standard InChI:  InChI=1S/C5H12N2O5S.BrH/c6-2-1-3-13(11,12)7(10)4-5(8)9;/h10H,1-4,6H2,(H,8,9);1H

Standard InChI Key:  XIEUGSDMFBJKCV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 212.23

Molecular Weight (Monoisotopic): 212.0467

AlogP: -1.56

#Rotatable Bonds: 6

Polar Surface Area: 120.93

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.95

CX Basic pKa: 9.79

CX LogP: -4.69

CX LogD: -4.75

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.46

Np Likeness Score: -0.31

References

1. Ho-Jane Shue, Xiao Chen, Blythin DJ, Carruthers NI, Spitler JM, Shing-Chun Wong, Chapman RW, Rizzo C, West R, She HS.  (1996)  A study of 3-amino-N-hydroxypropanesulfonamide derivatives as potential GABAB agonists and their fragmentation to 3-aminopropanesulfinic acid,  6  (14): [10.1016/0960-894X(96)00307-1]

Source

Source(1):

• Scientific Literature