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Compound Detail

CHEMBL172958

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O=C(Nc1ccc(S(=O)(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1)C(Sc1[nH]cnc2ncnc1-2)Sc1[nH]cnc2ncnc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172958
Phase Preclinical
Structure Type MOL
InChI Key NVSNJPQWTWDYBD-CDJCAARLSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

694.8
MW (Da)
5.99
ALogP
13
HBA
4
HBD
208.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H22N12O3S3
MW 694.79
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -1.02

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
9083480 10.1021/jm960596u Human immunodeficiency virus type 1 integrase 2

Data from ChEMBL 36 via Core Engine