6-amino-5-chloro-3-[(1S)-1,2-dihydroxyethyl]-4-imino-1H-indol-7-one

Details

• Internal ID: 2a5d5c8d-4232-44a9-aabe-8af8ce05e5d7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 6-amino-5-chloro-3-[(1S)-1,2-dihydroxyethyl]-4-imino-1H-indol-7-one
• InChI: InChI=1S/C10H10ClN3O3/c11-6-7(12)5-3(4(16)2-15)1-14-9(5)10(17)8(6)13/h1,4,12,14-16H,2,13H2/t4-/m1/s1
• InChI Key: HKOYUVBHEPHPMA-SCSAIBSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀ClN₃O₃
• Molecular Weight: 255.66 g/mol
• Exact Mass: 255.0410689 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9679	96.79%
Caco-2	-	0.8791	87.91%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4052	40.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7956	79.56%
P-glycoprotein inhibitior	-	0.9681	96.81%
P-glycoprotein substrate	-	0.7811	78.11%
CYP3A4 substrate	-	0.5396	53.96%
CYP2C9 substrate	-	0.6083	60.83%
CYP2D6 substrate	-	0.8252	82.52%
CYP3A4 inhibition	-	0.7410	74.10%
CYP2C9 inhibition	-	0.7624	76.24%
CYP2C19 inhibition	-	0.6509	65.09%
CYP2D6 inhibition	-	0.8292	82.92%
CYP1A2 inhibition	+	0.6469	64.69%
CYP2C8 inhibition	-	0.7937	79.37%
CYP inhibitory promiscuity	+	0.5549	55.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7238	72.38%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8715	87.15%
Skin irritation	-	0.7723	77.23%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7928	79.28%
Micronuclear	+	0.7632	76.32%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7890	78.90%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4707	47.07%
Acute Oral Toxicity (c)	III	0.5849	58.49%
Estrogen receptor binding	+	0.7753	77.53%
Androgen receptor binding	-	0.6017	60.17%
Thyroid receptor binding	+	0.6538	65.38%
Glucocorticoid receptor binding	+	0.6558	65.58%
Aromatase binding	+	0.5575	55.75%
PPAR gamma	+	0.7388	73.88%
Honey bee toxicity	-	0.6250	62.50%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5880	58.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.95%	86.92%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	83.53%	97.88%
CHEMBL4581	P52732	Kinesin-like protein 1	82.87%	93.18%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.66%	96.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.57%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	81.16%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.42%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162901490
• LOTUS: LTS0019924
• wikiData: Q105029839