ID: ALA545424

Max Phase: Preclinical

Molecular Formula: C10H17BrN2O3S

Molecular Weight: 244.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.NCCCS(=O)(=O)N(O)Cc1ccccc1

Standard InChI:  InChI=1S/C10H16N2O3S.BrH/c11-7-4-8-16(14,15)12(13)9-10-5-2-1-3-6-10;/h1-3,5-6,13H,4,7-9,11H2;1H

Standard InChI Key:  HLAMCKDYKMHCML-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: 244.32

Molecular Weight (Monoisotopic): 244.0882

AlogP: 0.56

#Rotatable Bonds: 6

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: 8.26

CX Basic pKa: 9.80

CX LogP: -1.20

CX LogD: -1.97

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: -0.57

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