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Compound Detail

CHEMBL5559574

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Cl.Cl.N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3[nH]nnc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559574
Phase Preclinical
Structure Type MOL
InChI Key XSIMVEGRWNKYHH-UHFFFAOYSA-N
Parent Compound CHEMBL6069656
Active Moiety CHEMBL6069656
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
-0.48
ALogP
8
HBA
9
HBD
223.6
PSA (Ų)
0.07
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25Cl2N11O2
MW 522.40
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.25

Literature References

PubMed DOI Target Context # Activities
38387333 10.1016/j.ejmech.2024.116222 ADMET 6
38387333 10.1016/j.ejmech.2024.116222 quadruplex DNA 6
38387333 10.1016/j.ejmech.2024.116222 K562 1
38387333 10.1016/j.ejmech.2024.116222 HCT-116 1
38387333 10.1016/j.ejmech.2024.116222 MDA-MB-231 1
38387333 10.1016/j.ejmech.2024.116222 Unchecked 1

Data from ChEMBL 36 via Core Engine