Sodium salt (S)-2-eth-(E)-ylidene-1-oxo-2,2a,2b,3,5,6-hexahydro-1H-4-thia-7a-aza-cyclobuta[a]indene-7-carboxylate

ID: ALA175015

Chembl Id: CHEMBL175015

PubChem CID: 44385984

Max Phase: Preclinical

Molecular Formula: C12H12NNaO3S

Molecular Weight: 251.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCSCC3[C@@H]12.[Na+]

Standard InChI:  InChI=1S/C12H13NO3S.Na/c1-2-6-9-8-5-17-4-3-7(8)10(12(15)16)13(9)11(6)14;/h2,8-9H,3-5H2,1H3,(H,15,16);/q;+1/p-1/b6-2+;/t8?,9-;/m1./s1

Standard InChI Key:  SLAXPFMAFOOTKA-WYMYWUGGSA-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: 251.31

Molecular Weight (Monoisotopic): 251.0616

AlogP: 1.25

#Rotatable Bonds: 1

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.85

CX Basic pKa: ┄

CX LogP: 0.44

CX LogD: -2.80

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: 0.54

References

1. Copar A, Prevec T, Anzic B, Mesar T, Selic L, Vilar M, Solmajer T..  (2002)  Design, synthesis and bioactivity evaluation of tribactam beta lactamase inhibitors.,  12  (6): [PMID:11959006] [10.1016/s0960-894x(02)00061-6]

Source

Source(1):

• Scientific Literature