ID: ALA3274205

Max Phase: Preclinical

Molecular Formula: C24H23N3Na2O10S

Molecular Weight: 547.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CCC(C(=O)[O-])O3)c3ccccc3)[C@H]2SC1.[Na+].[Na+]

Standard InChI:  InChI=1S/C24H25N3O10S.2Na/c1-11(28)36-9-13-10-38-22-17(21(31)27(22)18(13)24(34)35)26-20(30)16(12-5-3-2-4-6-12)25-19(29)14-7-8-15(37-14)23(32)33;;/h2-6,14-17,22H,7-10H2,1H3,(H,25,29)(H,26,30)(H,32,33)(H,34,35);;/q;2*+1/p-2/t14?,15?,16?,17-,22-;;/m1../s1

Standard InChI Key:  OPUMFNIOCFDLST-NGCDULIOSA-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: 547.54

Molecular Weight (Monoisotopic): 547.1261

AlogP: -0.22

#Rotatable Bonds: 9

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: -0.77

CX LogD: -7.55

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: 0.20

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