ID: ALA542848

Max Phase: Preclinical

Molecular Formula: C3H11BrN2O3S

Molecular Weight: 154.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.NCCCS(=O)(=O)NO

Standard InChI:  InChI=1S/C3H10N2O3S.BrH/c4-2-1-3-9(7,8)5-6;/h5-6H,1-4H2;1H

Standard InChI Key:  QIMCMYIKVZQUMR-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: 154.19

Molecular Weight (Monoisotopic): 154.0412

AlogP: -1.36

#Rotatable Bonds: 4

Polar Surface Area: 92.42

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.05

CX Basic pKa: 9.94

CX LogP: -3.06

CX LogD: -4.32

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.44

Np Likeness Score: -0.32

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