neopyrrolomycin C

Details

• Internal ID: 8bd9c49f-19c2-4ed5-8a30-5cf313ff6ef5
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
• IUPAC Name: 3,5-dichloro-2-(2,3,4-trichloropyrrol-1-yl)phenol
• SMILES (Canonical): C1=C(C=C(C(=C1O)N2C=C(C(=C2Cl)Cl)Cl)Cl)Cl
• SMILES (Isomeric): C1=C(C=C(C(=C1O)N2C=C(C(=C2Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10H4Cl5NO/c11-4-1-5(12)9(7(17)2-4)16-3-6(13)8(14)10(16)15/h1-3,17H
• InChI Key: ZSUVDKFLDHDMOZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₄Cl₅NO
• Molecular Weight: 331.40 g/mol
• Exact Mass: 330.870602 g/mol
• Topological Polar Surface Area (TPSA): 25.20 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.45
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL553671
• 3,5-dichloro-2-(2,3,4-trichloropyrrol-1-yl)phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.8920	89.20%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4827	48.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5759	57.59%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.9698	96.98%
CYP3A4 substrate	-	0.5755	57.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7878	78.78%
CYP3A4 inhibition	-	0.9483	94.83%
CYP2C9 inhibition	-	0.6269	62.69%
CYP2C19 inhibition	-	0.5941	59.41%
CYP2D6 inhibition	-	0.6614	66.14%
CYP1A2 inhibition	+	0.8651	86.51%
CYP2C8 inhibition	-	0.7747	77.47%
CYP inhibitory promiscuity	+	0.7949	79.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7196	71.96%
Carcinogenicity (trinary)	Non-required	0.4933	49.33%
Eye corrosion	-	0.9724	97.24%
Eye irritation	+	0.8893	88.93%
Skin irritation	-	0.7137	71.37%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7678	76.78%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7798	77.98%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7147	71.47%
Acute Oral Toxicity (c)	III	0.6331	63.31%
Estrogen receptor binding	+	0.9291	92.91%
Androgen receptor binding	-	0.6539	65.39%
Thyroid receptor binding	+	0.8346	83.46%
Glucocorticoid receptor binding	+	0.8918	89.18%
Aromatase binding	+	0.6763	67.63%
PPAR gamma	+	0.9565	95.65%
Honey bee toxicity	-	0.9566	95.66%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7982	79.82%
Fish aquatic toxicity	+	0.8922	89.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.73%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.60%	93.40%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.54%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.26%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.83%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.59%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.88%	96.95%
CHEMBL3194	P02766	Transthyretin	83.63%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.06%	95.56%
CHEMBL3553	P29597	Tyrosine-protein kinase TYK2	81.68%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.60%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.77%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25243604
• LOTUS: LTS0053518
• wikiData: Q105382740