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

ID: ALA352175

Chembl Id: CHEMBL352175

PubChem CID: 44377524

Max Phase: Preclinical

Molecular Formula: C13H15N2NaO6S

Molecular Weight: 328.35

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)O)[C@H]2C1.[Na+]

Standard InChI:  InChI=1S/C13H16N2O6S.Na/c1-6(16)10-8-5-9(22(21)4-3-14-7(2)17)11(13(19)20)15(8)12(10)18;/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20);/q;+1/p-1/b4-3-;/t6?,8-,10+,22?;/m1./s1

Standard InChI Key:  NLANGLOTBDPDAP-SHYDXSGKSA-M

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: 328.35

Molecular Weight (Monoisotopic): 328.0729

AlogP: -0.75

#Rotatable Bonds: 5

Polar Surface Area: 130.00

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.28

CX Basic pKa: ┄

CX LogP: -3.53

CX LogD: -7.05

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: 0.68

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