ID: ALA310221

Max Phase: Preclinical

Molecular Formula: C11H13BrN2O3S3

Molecular Weight: 397.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]1(CSC2=NCCS2)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O

Standard InChI:  InChI=1S/C11H13BrN2O3S3/c1-11(4-19-10-13-2-3-18-10)6(9(16)17)14-7(15)5(12)8(14)20-11/h5-6,8H,2-4H2,1H3,(H,16,17)/t5-,6+,8-,11+/m1/s1

Standard InChI Key:  SIVNUZUWNGEGKW-AGNDVQSCSA-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: 397.34

Molecular Weight (Monoisotopic): 395.9272

AlogP: 1.71

#Rotatable Bonds: 3

Polar Surface Area: 69.97

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.83

CX Basic pKa: 3.67

CX LogP: 1.19

CX LogD: -1.33

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: 0.03

References

1. von Daehne W, Hoffmeyer L, Keiding J.  (1993)  Rearrangement of unsymmetrical azetidinone disulfides to 2-(heterocyclylthiomethyl)penams, a synthetic approach to new -lactamase inhibitors,  3  (11): [10.1016/S0960-894X(01)80933-1]

Source

Source(1):

• Scientific Literature