NAV

Vitamin B 12 factor IIIm

Identification

Generic Name
Vitamin B 12 factor IIIm
DrugBank Accession Number
DB02667
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1331.34
Monoisotopic: 1330.541944
Chemical Formula
C61H86CoN13O15P
Synonyms
  • 5-Methoxybenzimidazole vitamin B12
  • 5-Methoxybenzimidazolylcobalamin
  • Cyano-5-methoxybenzimidazolylcobamide
  • Vitamin B 12 factor IIIm
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U5-methyltetrahydrofolate--homocysteine S-methyltransferaseNot AvailableMoorella thermoacetica (strain ATCC 39073)
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
15713-12-9
InChI Key
CJVUSTVYODMZMZ-VSTXFNHGSA-N
InChI
InChI=1S/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83-84H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82);/q-1;+4/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40-,51-,52-,56+,58-,59+,60+,61+;/m1./s1
IUPAC Name
(1S,3R,4S,5S,9S,10S,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-{[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-3-yl hydrogen phosphonato]oxy}propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22lambda5,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)
SMILES
COC1=CC=C2N(C=NC2=C1)[C@H]1O[C@H](CO)[C@@H](O[P@]([OH-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)C3=[N+]4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]457)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O

References

General References
Not Available
PubChem Compound
6323227
PubChem Substance
46505141
PDBe Ligand
B1M
PDB Entries
1y80

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 Solubility0.00172 mg/mLALOGPS
logP0.38ALOGPS
logP-16Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)-0.45Chemaxon
pKa (Strongest Basic)5.82Chemaxon
Physiological Charge3Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area432.18 Å2Chemaxon
Rotatable Bond Count27Chemaxon
Refractivity336.68 m3·mol-1Chemaxon
Polarizability137.15 Å3Chemaxon
Number of Rings11Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6982
Blood Brain Barrier-0.8614
Caco-2 permeable-0.6496
P-glycoprotein substrateSubstrate0.9086
P-glycoprotein inhibitor INon-inhibitor0.5659
P-glycoprotein inhibitor IIInhibitor0.7618
Renal organic cation transporterNon-inhibitor0.8297
CYP450 2C9 substrateNon-substrate0.8211
CYP450 2D6 substrateNon-substrate0.8109
CYP450 3A4 substrateSubstrate0.7241
CYP450 1A2 substrateNon-inhibitor0.8357
CYP450 2C9 inhibitorNon-inhibitor0.8327
CYP450 2D6 inhibitorNon-inhibitor0.8514
CYP450 2C19 inhibitorNon-inhibitor0.723
CYP450 3A4 inhibitorInhibitor0.6363
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8504
Ames testNon AMES toxic0.5767
CarcinogenicityNon-carcinogens0.8004
BiodegradationNot ready biodegradable0.9829
Rat acute toxicity2.7053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8123
hERG inhibition (predictor II)Non-inhibitor0.6409
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. 5-methyltetrahydrofolate--homocysteine S-methyltransferase
Kind
Protein
Organism
Moorella thermoacetica (strain ATCC 39073)
Pharmacological action
Unknown
General Function
Methionine synthase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q2RJ67
Uniprot Name
5-methyltetrahydrofolate--homocysteine S-methyltransferase
Molecular Weight
22329.605 Da

Drug created at June 13, 2005 13:24 / Updated at December 23, 2021 07:46