ID: ALA3274201

Max Phase: Preclinical

Molecular Formula: C22H21N3Na2O10S

Molecular Weight: 521.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H23N3O10S.2Na/c1-11(26)35-7-13-10-36-21-17(20(31)25(21)18(13)22(32)33)24-19(30)16(12-5-3-2-4-6-12)23-14(27)8-34-9-15(28)29;;/h2-6,16-17,21H,7-10H2,1H3,(H,23,27)(H,24,30)(H,28,29)(H,32,33);;/q;2*+1/p-2/t16?,17-,21-;;/m1../s1

Standard InChI Key:  JEBGBUJGDBJPLS-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: 521.50

Molecular Weight (Monoisotopic): 521.1104

AlogP: -0.75

#Rotatable Bonds: 11

Polar Surface Area: 188.64

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.14

CX Basic pKa:

CX LogP: -1.60

CX LogD: -8.38

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.08

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