Co(III)-(Deuteroporphyrin IX)

Identification

Generic Name: Co(III)-(Deuteroporphyrin IX)
DrugBank Accession Number: DB02173
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: MOL SDF PDB SMILES InChI

Similar Structures
Structure for Co(III)-(Deuteroporphyrin IX) (DB02173)
Synonyms: Not Available

Indication: Not Available
Reduce drug development failure rates
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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
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Toxicity: Not Available
Pathways: Not Available
Pharmacogenomic Effects/ADRs: Not Available

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

UNII: Not Available
CAS number: Not Available
InChI Key: KHTDHHCCHPGKMR-RWRCOHKGSA-L
InChI: InChI=1S/C30H30N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+7/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;
IUPAC Name: lambda7-cobalt(7+) 5-(2-carboxyethyl)-9-(2-carboxylatoethyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-21-ide
SMILES: [Co+7].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=C(CCC([O-])=O)C(C)=C(N4)\C([H])=C4\C=C(C)C-1=N4)/C(CCC(O)=O)=C3C)C(C)=C2

General References

Not Available

External Links

PDB Entries

1pyz / 1vl3

Clinical Trials

Phase	Status	Purpose	Conditions	Count

State

Solid

Experimental Properties

Not Available

Predicted Properties

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.6111
Blood Brain Barrier	+	0.5
Caco-2 permeable	-	0.5948
P-glycoprotein substrate	Substrate	0.68
P-glycoprotein inhibitor I	Non-inhibitor	0.6576
P-glycoprotein inhibitor II	Non-inhibitor	0.5982
Renal organic cation transporter	Non-inhibitor	0.8071
CYP450 2C9 substrate	Non-substrate	0.6889
CYP450 2D6 substrate	Non-substrate	0.8163
CYP450 3A4 substrate	Substrate	0.5994
CYP450 1A2 substrate	Inhibitor	0.6053
CYP450 2C9 inhibitor	Non-inhibitor	0.744
CYP450 2D6 inhibitor	Non-inhibitor	0.5767
CYP450 2C19 inhibitor	Non-inhibitor	0.7812
CYP450 3A4 inhibitor	Non-inhibitor	0.7737
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.6887
Ames test	Non AMES toxic	0.6062
Carcinogenicity	Non-carcinogens	0.8927
Biodegradation	Not ready biodegradable	1.0
Rat acute toxicity	2.6571 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9152
hERG inhibition (predictor II)	Non-inhibitor	0.8867

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

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