NAV

1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE

Identification

Generic Name
1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE
DrugBank Accession Number
DB04771
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 489.5679
Monoisotopic: 489.269967265
Chemical Formula
C23H35N7O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot 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

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
Leucine and derivatives / Proline and derivatives / Hippuric acids and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Nitrobenzenes / Pyrrolidinecarboxamides / Benzoyl derivatives / N-acylpyrrolidines / Nitroaromatic compounds
show 12 more
Substituents
Allyl-type 1,3-dipolar organic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FIZYZWLGMGGGBJ-OALUTQOASA-N
InChI
InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1
IUPAC Name
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-[(4-nitrophenyl)formamido]pentanoyl]pyrrolidine-2-carboxamide
SMILES
CC(C)C[C@H](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

References

General References
Not Available
PubChem Compound
5494439
PubChem Substance
46506641
ChemSpider
4591887
ZINC
ZINC000016051710
PDBe Ligand
RA4
PDB Entries
1ypm

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 Solubility0.0309 mg/mLALOGPS
logP1.16ALOGPS
logP0.83Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.73Chemaxon
pKa (Strongest Basic)11.28Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area186.05 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity130.19 m3·mol-1Chemaxon
Polarizability51.32 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9717
Blood Brain Barrier-0.5942
Caco-2 permeable-0.6323
P-glycoprotein substrateSubstrate0.8026
P-glycoprotein inhibitor INon-inhibitor0.8367
P-glycoprotein inhibitor IINon-inhibitor0.7846
Renal organic cation transporterNon-inhibitor0.7971
CYP450 2C9 substrateNon-substrate0.8491
CYP450 2D6 substrateNon-substrate0.7951
CYP450 3A4 substrateNon-substrate0.52
CYP450 1A2 substrateNon-inhibitor0.808
CYP450 2C9 inhibitorNon-inhibitor0.7779
CYP450 2D6 inhibitorNon-inhibitor0.8714
CYP450 2C19 inhibitorNon-inhibitor0.6797
CYP450 3A4 inhibitorNon-inhibitor0.7958
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9029
Ames testAMES toxic0.6592
CarcinogenicityNon-carcinogens0.8262
BiodegradationNot ready biodegradable0.7315
Rat acute toxicity2.5775 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6606
hERG inhibition (predictor II)Non-inhibitor0.7334
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]-214.54991
predicted
DeepCCS 1.0 (2019)
[M+H]+216.4631
predicted
DeepCCS 1.0 (2019)
[M+Na]+222.37566
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52