Details of the Drug

General Information of Drug (ID: DML10K3)

Drug Name
SF1126
Synonyms CC-1126; SF-1126; L-Serine, N2-(1,4-dioxo-4-((4-(4-oxo-8-phenyl-4H-1-benzopyran-2-yl)morpholinium-4-yl)methoxy)butyl)-L-arginylglycyl-L-alpha-aspartyl-, inner salt
Indication
Disease Entry ICD 11 Status REF
Head and neck cancer 2D42 Phase 2 [1]
Hepatocellular carcinoma 2C12.02 Phase 1 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [2]
Therapeutic Class
Anticancer Agents
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 852.8
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C39H48N8O14
IUPAC Name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[4-oxo-4-[[4-(4-oxo-8-phenylchromen-2-yl)morpholin-4-ium-4-yl]methoxy]butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoate
Canonical SMILES
C1COCC[N+]1(COC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)[O-])C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
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
InChIKey
SVNJBEMPMKWDCO-KCHLEUMXSA-N
Cross-matching ID
PubChem CID
66577114
ChEBI ID
CHEMBL2326966
UNII
DL0Q912033
DrugBank ID
DB05210
TTD ID
D03NJY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase gamma (PIK3CG) TTHBTOP PK3CG_HUMAN Modulator [3]
Serine/threonine-protein kinase mTOR (mTOR) TTCJG29 MTOR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Head and neck cancer
ICD Disease Classification 2D42
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase gamma (PIK3CG) DTT PIK3CG 1.98E-01 -0.05 -0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800026065)
3 An integrin-targeted, pan-isoform, phosphoinositide-3 kinase inhibitor, SF1126, has activity against multiple myeloma in vivo.Cancer Chemother Pharmacol.2013 Apr;71(4):867-81.