NAFCILLIN SODIUM

ID: ALA5308498

Chembl Id: CHEMBL5308498

Max Phase: Preclinical

Molecular Formula: C21H22N2O5S

Molecular Weight: 414.48

Names and Identifiers

Canonical SMILES:  CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12

Standard InChI:  InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16?,19-/m1/s1

Standard InChI Key:  GPXLMGHLHQJAGZ-XBOMOHCESA-N

Alternative Forms

1. Parent:

   

   ALA5308498

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.48

Molecular Weight (Monoisotopic): 414.1249

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: 2.29

CX LogD: -1.13

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: 0.10

References

1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

Source

Source(1):

• Fraunhofer HDAC6