ID: ALA3274210

Max Phase: Preclinical

Molecular Formula: C23H21N7Na2O7S2

Molecular Weight: 573.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SCC1=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/C23H23N7O7S2.2Na/c1-29-23(26-27-28-29)39-9-11-8-38-20-15(19(33)30(20)16(11)22(36)37)25-18(32)14(10-5-3-2-4-6-10)24-17(31)12-7-13(12)21(34)35;;/h2-6,12-15,20H,7-9H2,1H3,(H,24,31)(H,25,32)(H,34,35)(H,36,37);;/q;2*+1/p-2/t12-,13+,14?,15+,20+;;/m0../s1

Standard InChI Key:  ILKAQQNIYKTWDL-FARMXBSQSA-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: 573.61

Molecular Weight (Monoisotopic): 573.1100

AlogP: -0.38

#Rotatable Bonds: 10

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: 3.13

CX Basic pKa:

CX LogP: -0.26

CX LogD: -6.85

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.94

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