SF-1126

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: DL0Q912033

Structure
InChI Key SVNJBEMPMKWDCO-KCHLEUMXSA-N
Smile N=C(N)NCCC[C@H](NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)[O-]
InChI
InChI=1S/C39H48N8O14/c40-39(41)42-13-5-10-26(36(55)43-20-31(51)45-27(18-33(52)53)37(56)46-28(21-48)38(57)58)44-30(50)11-12-34(54)60-22-47(14-16-59-17-15-47)32-19-29(49)25-9-4-8-24(35(25)61-32)23-6-2-1-3-7-23/h1-4,6-9,19,26-28,48H,5,10-18,20-22H2,(H9-,40,41,42,43,44,45,46,50,51,52,53,55,56,57,58)/t26-,27-,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H48N8O14
Molecular Weight 852.86
AlogP -2.87
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 22.0
Polar Surface Area 341.7
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 61.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR PI3-kinase class I inhibitor PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Reader Bromodomain
- 5300 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Neuroblastoma 1 D009447 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2326966
FDA SRS DL0Q912033
PubChem 66577114
SureChEMBL SCHEMBL18548837
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