SID49734717

ID: ALA1389935

PubChem CID: 24793599

Max Phase: Preclinical

Molecular Formula: C22H20N4O7S3

Molecular Weight: 548.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C22H20N4O7S3/c1-13(2)35(28,29)22-25-34-21-24-20(27)16(19(23)26(21)22)11-14-9-10-17(18(12-14)32-3)33-36(30,31)15-7-5-4-6-8-15/h4-13,23H,1-3H3/b16-11-,23-19?

Standard InChI Key:  GACGAYVSQYELNL-GJXXPDGXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1389935

   4-{[(6Z)-5-Imino-7-oxo-3-(propane-2-sulfonyl)-5H,6H,7H-[1,2,4]thiadiazolo[4,5-A]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl benzenesulfonate

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: 548.62

Molecular Weight (Monoisotopic): 548.0494

AlogP: 2.86

#Rotatable Bonds: 6

Polar Surface Area: 155.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays