3-(2-Acetylamino-ethenesulfinyl)-7-oxo-6-(1-sulfooxy-ethyl)-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid anion; Disodium

ID: ALA92019

Chembl Id: CHEMBL92019

PubChem CID: 44325660

Max Phase: Preclinical

Molecular Formula: C13H14N2Na2O9S2

Molecular Weight: 408.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N/C=C\[S+]([O-])C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+]

Standard InChI:  InChI=1S/C13H16N2O9S2.2Na/c1-6(24-26(21,22)23)10-8-5-9(25(20)4-3-14-7(2)16)11(13(18)19)15(8)12(10)17;;/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,21,22,23);;/q;2*+1/p-2/b4-3-;;/t6?,8-,10+,25?;;/m1../s1

Standard InChI Key:  RGVMPVJZFYDSQV-FRTKBESISA-L

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

Calculated Properties

Molecular Weight: 408.41

Molecular Weight (Monoisotopic): 408.0297

AlogP: -0.92

#Rotatable Bonds: 7

Polar Surface Area: 173.37

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.03

CX Basic pKa: ┄

CX LogP: -3.47

CX LogD: -9.37

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: 0.71

References

1. Harada S, Tsubotani S, Asai M, Okonogi K, Kondo M..  (1983)  Synthesis and biological activities of the Z isomers of carbapenem antibiotics.,  26  (2): [PMID:6402596] [10.1021/jm00356a029]

2. Harada S, Tsubotani S, Asai M, Okonogi K, Kondo M..  (1983)  Synthesis and biological activities of the Z isomers of carbapenem antibiotics.,  26  (5): [PMID:6341590] [10.1021/jm00359a600]

Source

Source(1):

• Scientific Literature