ID: ALA3274202

Max Phase: Preclinical

Molecular Formula: C23H21N3Na2O9S

Molecular Weight: 517.52

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]3C[C@H]3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+]

Standard InChI:  InChI=1S/C23H23N3O9S.2Na/c1-10(27)35-8-12-9-36-21-16(20(30)26(21)17(12)23(33)34)25-19(29)15(11-5-3-2-4-6-11)24-18(28)13-7-14(13)22(31)32;;/h2-6,13-16,21H,7-9H2,1H3,(H,24,28)(H,25,29)(H,31,32)(H,33,34);;/q;2*+1/p-2/t13-,14+,15?,16+,21+;;/m0../s1

Standard InChI Key:  HGPCDXSLTYMODX-SZHPJLPZSA-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: 517.52

Molecular Weight (Monoisotopic): 517.1155

AlogP: -0.13

#Rotatable Bonds: 9

Polar Surface Area: 179.41

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: -0.90

CX LogD: -7.45

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: 0.18

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