4,5-dibromo-N-[5-(diaminomethylideneamino)pentyl]-N-methyl-1H-pyrrole-2-carboxamide

Details

• Internal ID: 5ff68e03-e535-4248-8eab-61d1f17d3fa9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
• IUPAC Name: 4,5-dibromo-N-[5-(diaminomethylideneamino)pentyl]-N-methyl-1H-pyrrole-2-carboxamide
• SMILES (Canonical): CN(CCCCCN=C(N)N)C(=O)C1=CC(=C(N1)Br)Br
• SMILES (Isomeric): CN(CCCCCN=C(N)N)C(=O)C1=CC(=C(N1)Br)Br
• InChI: InChI=1S/C12H19Br2N5O/c1-19(6-4-2-3-5-17-12(15)16)11(20)9-7-8(13)10(14)18-9/h7,18H,2-6H2,1H3,(H4,15,16,17)
• InChI Key: RYYYEJHRMIBNEF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉Br₂N₅O
• Molecular Weight: 409.12 g/mol
• Exact Mass: 408.99359 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	+	0.7277	72.77%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5662	56.62%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7670	76.70%
P-glycoprotein inhibitior	-	0.9184	91.84%
P-glycoprotein substrate	-	0.5364	53.64%
CYP3A4 substrate	+	0.5484	54.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.6720	67.20%
CYP2C9 inhibition	-	0.7902	79.02%
CYP2C19 inhibition	-	0.6456	64.56%
CYP2D6 inhibition	-	0.7142	71.42%
CYP1A2 inhibition	-	0.6470	64.70%
CYP2C8 inhibition	-	0.8509	85.09%
CYP inhibitory promiscuity	-	0.8727	87.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8822	88.22%
Carcinogenicity (trinary)	Non-required	0.6335	63.35%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8280	82.80%
Skin irritation	-	0.7427	74.27%
Skin corrosion	-	0.8884	88.84%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6916	69.16%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5086	50.86%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7247	72.47%
Acute Oral Toxicity (c)	III	0.6143	61.43%
Estrogen receptor binding	+	0.5410	54.10%
Androgen receptor binding	-	0.7054	70.54%
Thyroid receptor binding	+	0.6536	65.36%
Glucocorticoid receptor binding	+	0.6361	63.61%
Aromatase binding	-	0.4940	49.40%
PPAR gamma	+	0.5939	59.39%
Honey bee toxicity	-	0.9426	94.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5576	55.76%
Fish aquatic toxicity	+	0.7499	74.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.45%	99.17%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	85.16%	97.88%
CHEMBL3401	O75469	Pregnane X receptor	84.91%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.91%	90.71%
CHEMBL2885	P07451	Carbonic anhydrase III	82.90%	87.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.51%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.58%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.56%	89.34%
CHEMBL2535	P11166	Glucose transporter	80.52%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101465619
• LOTUS: LTS0025516
• wikiData: Q105248284