ID: ALA3274206

Max Phase: Preclinical

Molecular Formula: C21H20N3NaO8S

Molecular Weight: 475.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CO3)c3ccccc3)[C@H]2SC1.[Na+]

Standard InChI:  InChI=1S/C21H21N3O8S.Na/c1-10(25)31-7-12-9-33-20-15(19(28)24(20)16(12)21(29)30)23-18(27)14(11-5-3-2-4-6-11)22-17(26)13-8-32-13;/h2-6,13-15,20H,7-9H2,1H3,(H,22,26)(H,23,27)(H,29,30);/q;+1/p-1/t13?,14?,15-,20-;/m1./s1

Standard InChI Key:  XGKAYUSTIUUIIG-CBGXJVGASA-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: 475.48

Molecular Weight (Monoisotopic): 475.1049

AlogP: -0.46

#Rotatable Bonds: 8

Polar Surface Area: 154.64

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.41

CX Basic pKa:

CX LogP: -1.03

CX LogD: -4.43

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: 0.17

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