ID: ALA3274214

Max Phase: Preclinical

Molecular Formula: C21H20N7NaO6S2

Molecular Weight: 531.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CO3)c3ccccc3)[C@H]2SC1.[Na+]

Standard InChI:  InChI=1S/C21H21N7O6S2.Na/c1-27-21(24-25-26-27)36-9-11-8-35-19-14(18(31)28(19)15(11)20(32)33)23-17(30)13(10-5-3-2-4-6-10)22-16(29)12-7-34-12;/h2-6,12-14,19H,7-9H2,1H3,(H,22,29)(H,23,30)(H,32,33);/q;+1/p-1/t12?,13?,14-,19-;/m1./s1

Standard InChI Key:  ROXLNYPJVGNFCJ-UQCDLPCRSA-M

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: 531.58

Molecular Weight (Monoisotopic): 531.0995

AlogP: -0.70

#Rotatable Bonds: 9

Polar Surface Area: 171.94

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: -0.39

CX LogD: -3.84

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.05

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