Neopyrrolomycin D

Details

• Internal ID: ceb0c246-9090-4537-b8d3-57816deb5ee5
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
• IUPAC Name: 4,5-dichloro-2-(2,3,4-trichloropyrrol-1-yl)phenol
• SMILES (Canonical): C1=C(C(=CC(=C1Cl)Cl)O)N2C=C(C(=C2Cl)Cl)Cl
• SMILES (Isomeric): C1=C(C(=CC(=C1Cl)Cl)O)N2C=C(C(=C2Cl)Cl)Cl
• InChI: InChI=1S/C10H4Cl5NO/c11-4-1-7(8(17)2-5(4)12)16-3-6(13)9(14)10(16)15/h1-3,17H
• InChI Key: RGDAAAZWUJXHMU-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

Synonyms

• CHEMBL549677
• 4,5-dichloro-2-(2,3,4-trichloropyrrol-1-yl)phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.33%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.11%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.85%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.81%	86.92%
CHEMBL4208	P20618	Proteasome component C5	85.89%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.68%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.42%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.72%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.69%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.55%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	80.51%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25243605
• LOTUS: LTS0218884
• wikiData: Q77422395