ID: ALA3274204

Max Phase: Preclinical

Molecular Formula: C22H19N3Na2O10S

Molecular Weight: 519.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3O[C@@H]3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+]

Standard InChI:  InChI=1S/C22H21N3O10S.2Na/c1-9(26)34-7-11-8-36-20-13(19(29)25(20)14(11)21(30)31)24-17(27)12(10-5-3-2-4-6-10)23-18(28)15-16(35-15)22(32)33;;/h2-6,12-13,15-16,20H,7-8H2,1H3,(H,23,28)(H,24,27)(H,30,31)(H,32,33);;/q;2*+1/p-2/t12?,13-,15-,16+,20-;;/m1../s1

Standard InChI Key:  DVAKQFQXJWQADI-CXAYAUMCSA-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: 519.49

Molecular Weight (Monoisotopic): 519.0948

AlogP: -1.00

#Rotatable Bonds: 9

Polar Surface Area: 191.94

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.11

CX Basic pKa:

CX LogP: -1.34

CX LogD: -8.14

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: 0.40

References

1. DeMarinis RM, Boehm JC, Uri JV, Guarini JR, Phillips L, Dunn GL..  (1977)  Synthesis and biological activity of some broad-spectrum N-acylphenyglycine cephalosporins.,  20  (9): [PMID:411932] [10.1021/jm00219a010]

Source

Source(1):

• Scientific Literature