N-[[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]propan-1-amine

Details

• Internal ID: 58150edf-c57c-40f8-95b3-24e9998f5a23
• Taxonomy: Organohalogen compounds > Aryl halides > Aryl bromides
• IUPAC Name: N-[[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]propan-1-amine
• SMILES (Canonical): CCCNC=C1C(=CC(=N1)C2=CC=C(N2)Br)OC
• SMILES (Isomeric): CCCNC=C1C(=CC(=N1)C2=CC=C(N2)Br)OC
• InChI: InChI=1S/C13H16BrN3O/c1-3-6-15-8-11-12(18-2)7-10(16-11)9-4-5-13(14)17-9/h4-5,7-8,15,17H,3,6H2,1-2H3
• InChI Key: NBJMPMWESINFDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆BrN₃O
• Molecular Weight: 310.19 g/mol
• Exact Mass: 309.04767 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6987	69.87%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5352	53.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7503	75.03%
P-glycoprotein inhibitior	-	0.8581	85.81%
P-glycoprotein substrate	+	0.6096	60.96%
CYP3A4 substrate	-	0.5061	50.61%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.7886	78.86%
CYP3A4 inhibition	-	0.6483	64.83%
CYP2C9 inhibition	-	0.6562	65.62%
CYP2C19 inhibition	-	0.5368	53.68%
CYP2D6 inhibition	-	0.7509	75.09%
CYP1A2 inhibition	+	0.6549	65.49%
CYP2C8 inhibition	+	0.6849	68.49%
CYP inhibitory promiscuity	+	0.7020	70.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8171	81.71%
Carcinogenicity (trinary)	Non-required	0.5468	54.68%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.8357	83.57%
Skin irritation	-	0.7452	74.52%
Skin corrosion	-	0.8690	86.90%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6543	65.43%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6806	68.06%
skin sensitisation	-	0.8040	80.40%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6828	68.28%
Acute Oral Toxicity (c)	III	0.5418	54.18%
Estrogen receptor binding	+	0.8237	82.37%
Androgen receptor binding	-	0.6473	64.73%
Thyroid receptor binding	+	0.6985	69.85%
Glucocorticoid receptor binding	+	0.6218	62.18%
Aromatase binding	+	0.5493	54.93%
PPAR gamma	+	0.5845	58.45%
Honey bee toxicity	-	0.8929	89.29%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.6126	61.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.62%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.55%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	92.44%	90.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.03%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.72%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	88.17%	98.59%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.98%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.94%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.86%	89.62%
CHEMBL2535	P11166	Glucose transporter	83.18%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	81.60%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.19%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.53%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052656
• LOTUS: LTS0257585
• wikiData: Q105176814