ID: ALA302512

Max Phase: Preclinical

Molecular Formula: C10H13N5O5S2

Molecular Weight: 347.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SC[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O

Standard InChI:  InChI=1S/C10H13N5O5S2/c1-10(4-21-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)22(10,19)20/h6-7H,3-4H2,1-2H3,(H,17,18)/t6-,7+,10+/m1/s1

Standard InChI Key:  XQHZBWNBBIUYCN-FWWHASMVSA-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: 347.38

Molecular Weight (Monoisotopic): 347.0358

AlogP: -1.50

#Rotatable Bonds: 4

Polar Surface Area: 135.35

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.82

CX Basic pKa:

CX LogP: -1.01

CX LogD: -4.51

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.04

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