ID: ALA171999

Max Phase: Preclinical

Molecular Formula: C16H10N2Na2O7S

Molecular Weight: 376.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+].[Na+]

Standard InChI:  InChI=1S/C16H12N2O7S.2Na/c19-12(20)5-4-9-8-26(24,25)15-11(7-10-3-1-2-6-17-10)14(21)18(15)13(9)16(22)23;;/h1-7,15H,8H2,(H,19,20)(H,22,23);;/q;2*+1/p-2/b5-4+,11-7-;;

Standard InChI Key:  IHQDCIUGKYKQPG-YGFGFWJRSA-L

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: 376.35

Molecular Weight (Monoisotopic): 376.0365

AlogP: 0.04

#Rotatable Bonds: 4

Polar Surface Area: 141.94

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.78

CX Basic pKa: 4.37

CX LogP: -2.34

CX LogD: -7.76

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -0.31

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