N-[[2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-1H-pyrrole-2-carboxamide

Details

• Internal ID: 98ad26cd-9442-4c2d-afec-c43b8d7877ff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
• IUPAC Name: N-[[2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-1H-pyrrole-2-carboxamide
• InChI: InChI=1S/C22H26N10O2/c23-21-29-9-15(31-21)17-11(7-27-19(33)13-3-1-5-25-13)12(18(17)16-10-30-22(24)32-16)8-28-20(34)14-4-2-6-26-14/h1-6,9-12,17-18,25-26H,7-8H2,(H,27,33)(H,28,34)(H3,23,29,31)(H3,24,30,32)
• InChI Key: GKTDJKRRZLVEPY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆N₁₀O₂
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.22402011 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9256	92.56%
Caco-2	-	0.8024	80.24%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4581	45.81%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8850	88.50%
P-glycoprotein inhibitior	+	0.7350	73.50%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	-	0.5398	53.98%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	-	0.8004	80.04%
CYP2C19 inhibition	-	0.7933	79.33%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	-	0.5853	58.53%
CYP2C8 inhibition	-	0.7119	71.19%
CYP inhibitory promiscuity	-	0.9337	93.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8343	83.43%
Carcinogenicity (trinary)	Non-required	0.4972	49.72%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9560	95.60%
Skin irritation	-	0.7573	75.73%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3591	35.91%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.9047	90.47%
Acute Oral Toxicity (c)	III	0.5889	58.89%
Estrogen receptor binding	+	0.6714	67.14%
Androgen receptor binding	+	0.6048	60.48%
Thyroid receptor binding	+	0.5872	58.72%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5863	58.63%
PPAR gamma	+	0.5678	56.78%
Honey bee toxicity	-	0.9089	90.89%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6551	65.51%

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	95.89%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.67%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.39%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.64%	85.30%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.92%	81.11%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.27%	89.67%
CHEMBL221	P23219	Cyclooxygenase-1	88.58%	90.17%
CHEMBL2535	P11166	Glucose transporter	84.23%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.12%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.48%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75051856
• LOTUS: LTS0002275
• wikiData: Q105010274