5-Aminoisoquinoline

Identification

Generic Name: 5-Aminoisoquinoline
DrugBank Accession Number: DB04605
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 5-Aminoisoquinoline (DB04605)
Synonyms: Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates

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Contraindications & Blackbox Warnings

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
UPutative uncharacterized protein	Not Available	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: LDJ0JLN1Y7
CAS number: 1125-60-6
InChI Key: DTVYNUOOZIKEEX-UHFFFAOYSA-N
InChI: InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
IUPAC Name: isoquinolin-5-amine
SMILES: NC1=CC=CC2=C1C=CN=C2

References

General References

Not Available

External Links

PubChem Compound: 70766
PubChem Substance: 46506072
ChemSpider: 63931
BindingDB: 32097
ChEMBL: CHEMBL216973
ZINC: ZINC000000154819
PDBe Ligand: 5IQ

PDB Entries

2f2t / 4yp0

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Property	Value	Source
melting point (°C)	128 °C	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	3.03 mg/mL	ALOGPS
logP	1.27	ALOGPS
logP	0.92	Chemaxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	5.48	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	38.91 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	45.05 m³·mol^-1	Chemaxon
Polarizability	15.21 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.9807
Blood Brain Barrier	+	0.9755
Caco-2 permeable	+	0.7695
P-glycoprotein substrate	Non-substrate	0.7628
P-glycoprotein inhibitor I	Non-inhibitor	0.9651
P-glycoprotein inhibitor II	Non-inhibitor	0.911
Renal organic cation transporter	Non-inhibitor	0.808
CYP450 2C9 substrate	Non-substrate	0.8741
CYP450 2D6 substrate	Non-substrate	0.8722
CYP450 3A4 substrate	Non-substrate	0.7761
CYP450 1A2 substrate	Inhibitor	0.8436
CYP450 2C9 inhibitor	Non-inhibitor	0.5938
CYP450 2D6 inhibitor	Non-inhibitor	0.5937
CYP450 2C19 inhibitor	Inhibitor	0.6374
CYP450 3A4 inhibitor	Inhibitor	0.5
CYP450 inhibitory promiscuity	High CYP Inhibitory Promiscuity	0.6997
Ames test	AMES toxic	0.921
Carcinogenicity	Non-carcinogens	0.8495
Biodegradation	Not ready biodegradable	0.9844
Rat acute toxicity	2.5029 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9665
hERG inhibition (predictor II)	Non-inhibitor	0.762

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014l-0900000000-328054a4ef025e3ec173
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-75be711c7b21c2706fe8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-d63f80dce25279e48c42
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-cd2203a92499ebcd0167
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-395bd1b70f44c5b7a770
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ou-9600000000-e7d2b524e43bcfc76898
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-5900000000-d93d1fc1bf59433d2901
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	127.7687001	predicted	DarkChem Lite v0.1.0
[M-H]-	124.59158	predicted	DeepCCS 1.0 (2019)
[M+H]+	128.7503001	predicted	DarkChem Lite v0.1.0
[M+H]+	128.20566	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.27174	predicted	DeepCCS 1.0 (2019)