CGM-097

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Synonyms
Status
Molecule Category Free-form
UNII 4UF6MSL0ZH

Structure

InChI Key CLRSLRWKONPSRQ-IIPSPAQQSA-N
Smiles COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChI
InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H47ClN4O4
Molecular Weight 659.27
AlogP 6.58
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 65.56
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Ligase
- - - 20.5-65.9 -
Other nuclear protein
- 1.7-224 2.3 1.3 -
Transcription factor
- 1.7-224 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - 20.5 -
Homo sapiens
- 1.7-454 2.3 1.3 -
Mus musculus
- - - 65.9 -
Rattus norvegicus
- - - 47.4 -

Cross References

Resources Reference
ChEMBL CHEMBL3601398
FDA SRS 4UF6MSL0ZH
PDB 4T4
SureChEMBL SCHEMBL2391192
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