SID24814416

ID: ALA1326410

Chembl Id: CHEMBL1326410

PubChem CID: 5206760

Max Phase: Preclinical

Molecular Formula: C20H20N6O4S2

Molecular Weight: 472.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C3CC3c3ccccc3)C2SC1

Standard InChI:  InChI=1S/C20H20N6O4S2/c1-25-20(22-23-24-25)32-9-11-8-31-18-14(17(28)26(18)15(11)19(29)30)21-16(27)13-7-12(13)10-5-3-2-4-6-10/h2-6,12-14,18H,7-9H2,1H3,(H,21,27)(H,29,30)

Standard InChI Key:  QFJCOLLCUPTBTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1326410

   3-[(1-Methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylcyclopropanecarbonyl)amino]-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: 472.55

Molecular Weight (Monoisotopic): 472.0987

AlogP: 0.84

#Rotatable Bonds: 7

Polar Surface Area: 130.31

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.24

CX Basic pKa: ┄

CX LogP: 1.11

CX LogD: -2.33

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays