ID: ALA553273

Max Phase: Preclinical

Molecular Formula: C4H13BrN2O3S

Molecular Weight: 168.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.CN(O)S(=O)(=O)CCCN

Standard InChI:  InChI=1S/C4H12N2O3S.BrH/c1-6(7)10(8,9)4-2-3-5;/h7H,2-5H2,1H3;1H

Standard InChI Key:  WLDQJNBWOBNPFS-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: 168.22

Molecular Weight (Monoisotopic): 168.0569

AlogP: -1.01

#Rotatable Bonds: 4

Polar Surface Area: 83.63

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.65

CX Basic pKa: 9.82

CX LogP: -2.88

CX LogD: -3.91

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.53

Np Likeness Score: -0.38

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