SID24790016

ID: ALA1392501

Chembl Id: CHEMBL1392501

PubChem CID: 3457256

Max Phase: Preclinical

Molecular Formula: C17H19ClN4O6S

Molecular Weight: 442.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3cc(Cl)cn3)C2SC1

Standard InChI:  InChI=1S/C17H19ClN4O6S/c1-8(4-21-5-11(18)3-19-21)14(24)20-12-15(25)22-13(17(26)27)10(6-28-9(2)23)7-29-16(12)22/h3,5,8,12,16H,4,6-7H2,1-2H3,(H,20,24)(H,26,27)

Standard InChI Key:  VPIBZGSOORZASO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1392501

   3-[(acetyloxy)methyl]-7-{[3-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

Calculated Properties

Molecular Weight: 442.88

Molecular Weight (Monoisotopic): 442.0714

AlogP: 0.47

#Rotatable Bonds: 7

Polar Surface Area: 130.83

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.52

CX Basic pKa: 1.52

CX LogP: -0.37

CX LogD: -3.62

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays