ID: ALA355161

Max Phase: Preclinical

Molecular Formula: C21H19N2NaO7S

Molecular Weight: 444.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H20N2O7S.Na/c1-12-14(8-9-16(24)30-21(2,3)4)17(20(26)27)23-18(25)15(19(23)31(12,28)29)11-13-7-5-6-10-22-13;/h5-11,19H,1H2,2-4H3,(H,26,27);/q;+1/p-1/b9-8+,15-11-;

Standard InChI Key:  ZRXMEJBPOXQTDQ-RWSBCFMWSA-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: 444.47

Molecular Weight (Monoisotopic): 444.0991

AlogP: 1.81

#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: 3.16

CX Basic pKa: 4.33

CX LogP: -0.17

CX LogD: -2.37

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.16

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