Details of the Drug

General Information of Drug (ID: DMYGCSV)

Drug Name

N1-(naphthalen-1-yl)ethane-1,2-diamine

Synonyms

N-(1-Naphthyl)ethylenediamine; 551-09-7; N1-(naphthalen-1-yl)ethane-1,2-diamine; N-(1-naphthyl)ethane-1,2-diamine; 1,2-Ethanediamine, N-1-naphthalenyl-; UNII-02X37521XE; CHEMBL1214195; CHEBI:53510; NULAJYZBOLVQPQ-UHFFFAOYSA-N; N-naphthalen-1-ylethane-1,2-diamine; 02X37521XE; 1,2-Ethanediamine, N1-1-naphthalenyl-; N-(naphthalen-1-yl)ethane-1,2-diamine; NCGC00163705-03; N-1-naphthylethylenediamine; Oprea1_329986; EINECS 208-992-9; (2-aminoethyl)naphthylamine; N-1-naphthylethylene diamine; SCHEMBL233681

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)

186.25

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H14N2
IUPAC Name: N'-naphthalen-1-ylethane-1,2-diamine
Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2NCCN
InChI: InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15107
ChEBI ID: CHEBI:53510
CAS Number: 551-09-7
TTD ID: D0X5HL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase VI (CA-VI)	TTCFSPE	CAH6_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[1]
Carbonic anhydrase XIV (CA-XIV)	TTEYTKG	CAH14_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Fibronectin type III domain-containing protein 8 (FNDC8)	OT6I682D	FNDC8_HUMAN	Drug Response	[2]
Poly(rC)-binding protein 3 (PCBP3)	OT6EX9N6	PCBP3_HUMAN	Drug Response	[2]

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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 IV (CA-IV)	DTT	CA4	1.58E-77	-2.02	-1.77
Carbonic anhydrase XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase XIV (CA-XIV)	DTT	CA14	5.79E-07	-0.09	-0.16
Carbonic anhydrase VI (CA-VI)	DTT	CA6	3.64E-10	-0.17	-0.37
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Polyamines inhibit carbonic anhydrases by anchoring to the zinc-coordinated water molecule. J Med Chem. 2010 Aug 12;53(15):5511-22.
2	Population-based in vitro hazard and concentration-response assessment of chemicals: the 1000 genomes high-throughput screening study. Environ Health Perspect. 2015 May;123(5):458-66. doi: 10.1289/ehp.1408775. Epub 2015 Jan 13.