N-[4-[(1,2-diamino-2-hydroxyiminoethylidene)amino]butyl]-2-(1-hydroxyindol-3-yl)-2-oxoacetamide

Details

• Internal ID: ed0aa575-6c1d-481f-8172-c5b48c133fa1
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: N-[4-[(1,2-diamino-2-hydroxyiminoethylidene)amino]butyl]-2-(1-hydroxyindol-3-yl)-2-oxoacetamide
• InChI: InChI=1S/C16H20N6O4/c17-14(15(18)21-25)19-7-3-4-8-20-16(24)13(23)11-9-22(26)12-6-2-1-5-10(11)12/h1-2,5-6,9,25-26H,3-4,7-8H2,(H2,17,19)(H2,18,21)(H,20,24)
• InChI Key: QKLWSBLPNXRDBT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₆O₄
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.15460314 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8159	81.59%
Caco-2	-	0.8319	83.19%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Nucleus	0.4425	44.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6642	66.42%
P-glycoprotein inhibitior	-	0.6106	61.06%
P-glycoprotein substrate	+	0.6828	68.28%
CYP3A4 substrate	+	0.5418	54.18%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.8025	80.25%
CYP2C9 inhibition	-	0.7823	78.23%
CYP2C19 inhibition	-	0.7181	71.81%
CYP2D6 inhibition	-	0.8665	86.65%
CYP1A2 inhibition	-	0.7013	70.13%
CYP2C8 inhibition	-	0.5985	59.85%
CYP inhibitory promiscuity	-	0.7288	72.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5468	54.68%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9831	98.31%
Skin irritation	-	0.7536	75.36%
Skin corrosion	-	0.9177	91.77%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5423	54.23%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5181	51.81%
skin sensitisation	-	0.8362	83.62%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8037	80.37%
Acute Oral Toxicity (c)	III	0.5937	59.37%
Estrogen receptor binding	+	0.7329	73.29%
Androgen receptor binding	+	0.6123	61.23%
Thyroid receptor binding	+	0.6852	68.52%
Glucocorticoid receptor binding	+	0.7942	79.42%
Aromatase binding	+	0.8329	83.29%
PPAR gamma	+	0.6684	66.84%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7791	77.91%

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	98.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.05%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	90.06%	93.81%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	84.47%	95.52%
CHEMBL2535	P11166	Glucose transporter	82.82%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.71%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.80%	91.81%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.52%	92.26%
CHEMBL3384	Q16512	Protein kinase N1	81.17%	80.71%
CHEMBL5028	O14672	ADAM10	81.14%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.12%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.79%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136734815
• LOTUS: LTS0059922
• wikiData: Q105223196