ID: ALA3274212

Max Phase: Preclinical

Molecular Formula: C22H19N7Na2O8S2

Molecular Weight: 575.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SCC1=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/C22H21N7O8S2.2Na/c1-28-22(25-26-27-28)39-8-10-7-38-19-12(18(32)29(19)13(10)20(33)34)24-16(30)11(9-5-3-2-4-6-9)23-17(31)14-15(37-14)21(35)36;;/h2-6,11-12,14-15,19H,7-8H2,1H3,(H,23,31)(H,24,30)(H,33,34)(H,35,36);;/q;2*+1/p-2/t11?,12-,14-,15+,19-;;/m1../s1

Standard InChI Key:  VSBYHABSDWVRAC-ZSEBFEGFSA-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: 575.59

Molecular Weight (Monoisotopic): 575.0893

AlogP: -1.25

#Rotatable Bonds: 10

Polar Surface Area: 209.24

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.99

CX Basic pKa:

CX LogP: -0.70

CX LogD: -7.55

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: -0.74

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