ID: ALA423309

Max Phase: Preclinical

Molecular Formula: C11H14N4O5S2

Molecular Weight: 346.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cnnc1SC[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O

Standard InChI:  InChI=1S/C11H14N4O5S2/c1-11(4-21-10-13-12-5-14(10)2)8(9(17)18)15-6(16)3-7(15)22(11,19)20/h5,7-8H,3-4H2,1-2H3,(H,17,18)/t7-,8+,11+/m1/s1

Standard InChI Key:  QDJWMEGFGPTSBD-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: 346.39

Molecular Weight (Monoisotopic): 346.0406

AlogP: -0.89

#Rotatable Bonds: 4

Polar Surface Area: 122.46

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.95

CX Basic pKa: 1.74

CX LogP: -1.51

CX LogD: -4.73

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.55

Np Likeness Score: -0.81

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