ID: ALA3274208

Max Phase: Preclinical

Molecular Formula: C22H21N7Na2O7S3

Molecular Weight: 593.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H23N7O7S3.2Na/c1-28-22(25-26-27-28)39-8-12-7-38-20-16(19(34)29(20)17(12)21(35)36)24-18(33)15(11-5-3-2-4-6-11)23-13(30)9-37-10-14(31)32;;/h2-6,15-16,20H,7-10H2,1H3,(H,23,30)(H,24,33)(H,31,32)(H,35,36);;/q;2*+1/p-2/t15?,16-,20-;;/m1../s1

Standard InChI Key:  JEFGAGASOTVNEM-CFAMDJDKSA-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: 593.67

Molecular Weight (Monoisotopic): 593.0821

AlogP: -0.28

#Rotatable Bonds: 12

Polar Surface Area: 196.71

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.09

CX Basic pKa:

CX LogP: -0.48

CX LogD: -7.20

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.33

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