Details of the Drug

General Information of Drug (ID: DM3VOPQ)

Drug Name
SEBACIC ACID
Synonyms
sebacic acid; DECANEDIOIC ACID; 111-20-6; 1,8-Octanedicarboxylic acid; 1,10-Decanedioic acid; Sebacic acids; Decanedicarboxylic acid; Sebacinsaure; n-Decanedioic acid; Acide sebacique; sebacate; Sebacinsaeure; USAF HC-1; Sebacinsaure [German]; Seracic acid; Acide sebacique [French]; UNII-97AN39ICTC; NSC 19492; Ipomic acid; CCRIS 2290; NSC19492; EINECS 203-845-5; BRN 1210591; 97AN39ICTC; AI3-09127; CHEBI:41865; CXMXRPHRNRROMY-UHFFFAOYSA-N; MFCD00004440; Sebacic acid, 98%; DSSTox_CID_6867; DSSTox_RID_78231; DSSTox_GSID_26867; Decanedioic ac
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 202.25
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H18O4
IUPAC Name
decanedioic acid
Canonical SMILES
C(CCCCC(=O)O)CCCC(=O)O
InChI
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChIKey
CXMXRPHRNRROMY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5192
ChEBI ID
CHEMBL41865
CAS Number
111-20-6
UNII
97AN39ICTC
DrugBank ID
DB07645
TTD ID
D05QIT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hemoglobin (HB) TTQO71U HBA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.