ID: ALA3274207

Max Phase: Preclinical

Molecular Formula: C23H23N7Na2O7S2

Molecular Weight: 575.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)CCCC(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+]

Standard InChI:  InChI=1S/C23H25N7O7S2.2Na/c1-29-23(26-27-28-29)39-11-13-10-38-21-17(20(35)30(21)18(13)22(36)37)25-19(34)16(12-6-3-2-4-7-12)24-14(31)8-5-9-15(32)33;;/h2-4,6-7,16-17,21H,5,8-11H2,1H3,(H,24,31)(H,25,34)(H,32,33)(H,36,37);;/q;2*+1/p-2/t16?,17-,21-;;/m1../s1

Standard InChI Key:  NUEWIFICAXIADH-KLVLQCEZSA-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: 575.63

Molecular Weight (Monoisotopic): 575.1257

AlogP: 0.15

#Rotatable Bonds: 12

Polar Surface Area: 196.71

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.14

CX Basic pKa:

CX LogP: 0.01

CX LogD: -6.56

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.01

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