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Compound Detail

CHEMBL5402921

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Cc1cc(OCc2nnc(SC3CCNCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402921
Phase Preclinical
Structure Type MOL
InChI Key JPNVZQCKXOPRQH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

535.7
MW (Da)
4.46
ALogP
9
HBA
1
HBD
99.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O3S2
MW 535.70
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.64

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
37465292 10.1021/acsmedchemlett.3c00163 Transitional endoplasmic reticulum ATPase 2
37465292 10.1021/acsmedchemlett.3c00163 No relevant target 1
37465292 10.1021/acsmedchemlett.3c00163 ADMET 1

Data from ChEMBL 36 via Core Engine