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

Topological Polar Surface Area (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: CHEBI:41865
CAS Number: 111-20-6
DrugBank ID: DB07645
TTD ID: D05QIT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
3	Efficacy and safety of total dose infusion of low molecular weight iron dextran in the treatment of iron deficiency anemia during pregnancy. J Coll Physicians Surg Pak. 2008 Jul;18(7):424-7.
4	Blood substitutes- the polyheme trials. Mcgill J Med. 2008 January; 11(1): 59-65.
5	Increased oxygenation of intracranial tumors by efaproxyn (efaproxiral), an allosteric hemoglobin modifier: In vivo EPR oximetry study. Int J Radiat Oncol Biol Phys. 2005 Apr 1;61(5):1503-9.
6	Use of hemoglobin raffimer for postoperative life-threatening anemia in a Jehovah's Witness. Can J Anaesth. 2005 Apr;52(4):369-73.
7	A high-affinity fully human anti-IL-6 mAb, 1339, for the treatment of multiple myeloma. Clin Cancer Res. 2009 Dec 1;15(23):7144-52.
8	A phase 2 study of HQK-1001, an oral fetal haemoglobin inducer, in beta-thalassaemia intermedia. Br J Haematol. 2014 Feb;164(3):456-8.
9	5-hydroxymethyl-2-furfural modifies intracellular sickle haemoglobin and inhibits sickling of red blood cells. Br J Haematol. 2005 Feb;128(4):552-61.
10	Modulating the oxygen affinity of human fetal haemoglobin with synthetic allosteric modulators. Br J Haematol. 1998 Sep;102(5):1165-71.