ID: ALA354754

Max Phase: Preclinical

Molecular Formula: C18H13N2NaO7S

Molecular Weight: 402.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(/C=C/C(=O)OC)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]

Standard InChI:  InChI=1S/C18H14N2O7S.Na/c1-10-12(6-7-14(21)27-2)15(18(23)24)20-16(22)13(17(20)28(10,25)26)9-11-5-3-4-8-19-11;/h3-9,17H,1H2,2H3,(H,23,24);/q;+1/p-1/b7-6+,13-9-;

Standard InChI Key:  KJELRFZEVAMJQE-GCFYWEILSA-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

Properties

Molecular Weight: 402.38

Molecular Weight (Monoisotopic): 402.0522

AlogP: 0.64

#Rotatable Bonds: 4

Polar Surface Area: 130.94

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.98

CX Basic pKa: 4.32

CX LogP: -1.34

CX LogD: -3.45

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.12

References

1. Buynak JD, Doppalapudi VR, Adam G..  (2000)  The synthesis and evaluation of 3-substituted-7-(alkylidene)cephalosporin sulfones as beta-lactamase inhibitors.,  10  (9): [PMID:10853646] [10.1016/s0960-894x(00)00098-6]

Source

Source(1):

• Scientific Literature