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]
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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: CHEBI:29195
CAS Number: 71000-82-3
TTD ID: D04FXD

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Catenin alpha-3 (CTNNA3)	OT9Z0P1E	CTNA3_HUMAN	Drug Response	[2]
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[3]
Glutathione reductase, mitochondrial (GSR)	OTM2TUYM	GSHR_HUMAN	Gene/Protein Processing	[4]
Histone H2AX (H2AX)	OT18UX57	H2AX_HUMAN	Post-Translational Modifications	[4]
Interferon gamma (IFNG)	OTXG9JM7	IFNG_HUMAN	Gene/Protein Processing	[4]
Interleukin-1 beta (IL1B)	OT0DWXXB	IL1B_HUMAN	Gene/Protein Processing	[4]
Interleukin-12 subunit alpha (IL12A)	OTDQT8GI	IL12A_HUMAN	Gene/Protein Processing	[4]
Interleukin-12 subunit beta (IL12B)	OT0JF8A3	IL12B_HUMAN	Gene/Protein Processing	[4]
Interleukin-6 (IL6)	OTUOSCCU	IL6_HUMAN	Gene/Protein Processing	[4]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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	Inflammatory response to isocyanates and onset of genomic instability in cultured human lung fibroblasts. Genet Mol Res. 2009 Feb 10;8(1):129-43. doi: 10.4238/vol8-1gmr544.
4	Isocyanates induces DNA damage, apoptosis, oxidative stress, and inflammation in cultured human lymphocytes. J Biochem Mol Toxicol. 2008 Nov-Dec;22(6):429-40.