Sodium salt 3-(2-acetylamino-ethenesulfinyl)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylate

ID: ALA327917

Chembl Id: CHEMBL327917

PubChem CID: 44325622

Max Phase: Preclinical

Molecular Formula: C14H17N2NaO6S

Molecular Weight: 342.37

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

Standard InChI:  InChI=1S/C14H18N2O6S.Na/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20;/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20);/q;+1/p-1/b5-4-;/t8-,10+,23?;/m1./s1

Standard InChI Key:  HCIZDQXJAYGWBW-TXOMYBANSA-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: 342.37

Molecular Weight (Monoisotopic): 342.0886

AlogP: -0.36

#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: 2.35

CX Basic pKa: ┄

CX LogP: -3.25

CX LogD: -6.77

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: 0.56

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  (2): [PMID:6402596] [10.1021/jm00356a029]

3. 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]

4. 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