Details of the Drug

General Information of Drug (ID: DM6HQDL)

Drug Name
CYANATE
Synonyms
cyanate; ISOCYANATE; UNII-YML51WA0FW; YML51WA0FW; 661-20-1; 71000-82-3; UN2206; Cyanate ion(1-); Isocyanate ion(1-); Isocyanate ion (1-); Isocyanic acid, ion(1-); isocynate; Zyanat; Cyanat; carbonyl amide; hydrogen cyanate; UN3080; nitridooxidocarbonate(1-); AC1L2XX2; OCN(-); CHEBI:29195; CTK5I4582; CTK2H4173; BDBM26982; CNO(-1); IQPQWNKOIGAROB-UHFFFAOYSA-N; XLJMAIOERFSOGZ-UHFFFAOYSA-M; AC1Q2283; BDBM50098562; [C(N)O](-); Isocyanates, toxic, n.o.s. or isocyanate solutions, toxic, n.o.s., Fp 61 C and Bp 300 C; Isocyanates, toxic, n.o.s. o
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) 42.017
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
CNO-
IUPAC Name
isocyanate
Canonical SMILES
C(=[N-])=O
InChI
InChI=1S/CNO/c2-1-3/q-1
InChIKey
IQPQWNKOIGAROB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
105034
ChEBI ID
CHEMBL29195
CAS Number
71000-82-3
TTD ID
D04FXD
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Catenin alpha-3 (CTNNA3) OT9Z0P1E CTNA3_HUMAN Drug Response [2]
Histone H2AX (H2AX) OT18UX57 H2AX_HUMAN Post-Translational Modifications [3]
Interleukin-12 subunit alpha (IL12A) OTDQT8GI IL12A_HUMAN Gene/Protein Processing [3]
Interleukin-12 subunit beta (IL12B) OT0JF8A3 IL12B_HUMAN Gene/Protein Processing [3]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [3]
Serine-protein kinase ATM (ATM) OTQVOHLT ATM_HUMAN Post-Translational Modifications [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
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References

1 Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions. Bioorg Med Chem Lett. 2004 Dec 6;14(23):5769-73.
2 CTNNA3 (-catenin) gene variants are associated with diisocyanate asthma: a replication study in a Caucasian worker population. Toxicol Sci. 2013 Jan;131(1):242-6. doi: 10.1093/toxsci/kfs272. Epub 2012 Sep 13.
3 Isocyanates induces DNA damage, apoptosis, oxidative stress, and inflammation in cultured human lymphocytes. J Biochem Mol Toxicol. 2008 Nov-Dec;22(6):429-40.