NAV

Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium

Identification

Generic Name
Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium
DrugBank Accession Number
DB02747
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 483.5832
Monoisotopic: 483.271978638
Chemical Formula
C25H35N6O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / D-alpha-amino acids / Anilides / N-arylamides / Aralkylamines / N-acyl amines / Guanidines / Secondary carboxylic acid amides
show 9 more
Substituents
Alanine or derivatives / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Anilide / Aralkylamine
show 26 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HDGWGGCPTVXRNA-QMMLZNLJSA-O
InChI
InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1
IUPAC Name
[(4S)-4-[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanamido]-4-(phenylcarbamoyl)butyl](diaminomethylidene)azanium
SMILES
[H]N([H])C(N([H])[H])=[N+]([H])CCC[C@H](N([H])C(=O)[C@H](CCC1=CC=CC=C1)N([H])[C@H](C)C(O)=O)C(=O)N([H])C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
5288637
PubChem Substance
46507423
ChemSpider
4450760
PDBe Ligand
8MI
PDB Entries
1sln / 2srt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00483 mg/mLALOGPS
logP1.14ALOGPS
logP0.27Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)7.46Chemaxon
pKa (Strongest Basic)10.87Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area173.54 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity144.99 m3·mol-1Chemaxon
Polarizability51.92 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9398
Blood Brain Barrier+0.7502
Caco-2 permeable-0.7527
P-glycoprotein substrateSubstrate0.7287
P-glycoprotein inhibitor INon-inhibitor0.9606
P-glycoprotein inhibitor IINon-inhibitor0.8605
Renal organic cation transporterNon-inhibitor0.8061
CYP450 2C9 substrateNon-substrate0.691
CYP450 2D6 substrateNon-substrate0.7886
CYP450 3A4 substrateNon-substrate0.6436
CYP450 1A2 substrateNon-inhibitor0.8932
CYP450 2C9 inhibitorNon-inhibitor0.8229
CYP450 2D6 inhibitorNon-inhibitor0.9026
CYP450 2C19 inhibitorNon-inhibitor0.8006
CYP450 3A4 inhibitorNon-inhibitor0.748
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9735
Ames testNon AMES toxic0.6257
CarcinogenicityNon-carcinogens0.9013
BiodegradationNot ready biodegradable0.5446
Rat acute toxicity2.3141 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9727
hERG inhibition (predictor II)Non-inhibitor0.8699
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.05664
predicted
DeepCCS 1.0 (2019)
[M+H]+206.95206
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.73
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52