ID: ALA72046

Max Phase: Preclinical

Molecular Formula: C11H14N2O5S3

Molecular Weight: 350.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(CSC2=NCCS2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O

Standard InChI:  InChI=1S/C11H14N2O5S3/c1-11(5-20-10-12-2-3-19-10)8(9(15)16)13-6(14)4-7(13)21(11,17)18/h7-8H,2-5H2,1H3,(H,15,16)/t7-,8+,11+/m1/s1

Standard InChI Key:  MXCGPVVSKSQZRV-FYBVGQRMSA-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: 350.44

Molecular Weight (Monoisotopic): 350.0065

AlogP: 0.02

#Rotatable Bonds: 3

Polar Surface Area: 104.11

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.91

CX Basic pKa: 3.68

CX LogP: -0.69

CX LogD: -3.28

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.05

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