N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE

Identification

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Name
N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
Accession Number
DB08629
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 225.3736
Monoisotopic: 225.220497879
Chemical Formula
C13H27N3
InChI Key
SOQLOPQBSFMPNJ-QWHCGFSZSA-N
InChI
InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
IUPAC Name
(2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
SMILES
[H][C@](N)(CC(C)C)CN1CCC[N@@]2CCC[C@@]12[H]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UATP synthase subunit alpha, mitochondrialNot AvailableHumans
UATP synthase subunit beta, mitochondrialNot AvailableHumans
UATP synthase subunit gamma, mitochondrialNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289474
PubChem Substance
99445100
ChemSpider
4451436
HET
TLX
PDB Entries
1efr

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility13.8 mg/mLALOGPS
logP1.4ALOGPS
logP1.47ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)9.65ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.5 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.33 m3·mol-1ChemAxon
Polarizability28.24 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9931
Blood Brain Barrier+0.9019
Caco-2 permeable-0.519
P-glycoprotein substrateSubstrate0.7912
P-glycoprotein inhibitor INon-inhibitor0.8044
P-glycoprotein inhibitor IINon-inhibitor0.8624
Renal organic cation transporterInhibitor0.5927
CYP450 2C9 substrateNon-substrate0.9014
CYP450 2D6 substrateNon-substrate0.624
CYP450 3A4 substrateNon-substrate0.5639
CYP450 1A2 substrateNon-inhibitor0.8107
CYP450 2C9 inhibitorNon-inhibitor0.8622
CYP450 2D6 inhibitorNon-inhibitor0.6813
CYP450 2C19 inhibitorNon-inhibitor0.8688
CYP450 3A4 inhibitorNon-inhibitor0.9936
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9676
Ames testNon AMES toxic0.6169
CarcinogenicityNon-carcinogens0.9391
BiodegradationNot ready biodegradable0.9461
Rat acute toxicity2.3908 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7749
hERG inhibition (predictor II)Non-inhibitor0.6708
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Not Available
Direct Parent
Diazinanes
Alternative Parents
N-alkylpyrrolidines / Azacyclic compounds / Aminals / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
N-alkylpyrrolidine / 1,3-diazinane / Pyrrolidine / Azacycle / Aminal / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Organonitrogen compound
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
pyrrolopyrimidine (CHEBI:45968)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5A1
Uniprot ID
P25705
Uniprot Name
ATP synthase subunit alpha, mitochondrial
Molecular Weight
59750.06 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5B
Uniprot ID
P06576
Uniprot Name
ATP synthase subunit beta, mitochondrial
Molecular Weight
56559.42 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5C1
Uniprot ID
P36542
Uniprot Name
ATP synthase subunit gamma, mitochondrial
Molecular Weight
32995.665 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:33 / Updated on June 04, 2019 07:01