6,8-Diamino-7-chloro-1-methyl-2-oxobenzo[cd]indole-4-carboxamide

Details

• Internal ID: 6075cc9d-49a8-4a2b-b98a-6b1c65c9bdc8
• Taxonomy: Benzenoids > Naphthalenes > Chloronaphthalenes
• IUPAC Name: 6,8-diamino-7-chloro-1-methyl-2-oxobenzo[cd]indole-4-carboxamide
• InChI: InChI=1S/C13H11ClN4O2/c1-18-11-7-5(9(15)8(14)10(11)16)2-4(12(17)19)3-6(7)13(18)20/h2-3H,15-16H2,1H3,(H2,17,19)
• InChI Key: IKHUFHKDSMYUQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁ClN₄O₂
• Molecular Weight: 290.70 g/mol
• Exact Mass: 290.0570533 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.6768	67.68%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Nucleus	0.4022	40.22%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9291	92.91%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8568	85.68%
BSEP inhibitior	-	0.7749	77.49%
P-glycoprotein inhibitior	-	0.9228	92.28%
P-glycoprotein substrate	-	0.6302	63.02%
CYP3A4 substrate	-	0.5136	51.36%
CYP2C9 substrate	-	0.8056	80.56%
CYP2D6 substrate	-	0.8362	83.62%
CYP3A4 inhibition	+	0.7089	70.89%
CYP2C9 inhibition	-	0.6580	65.80%
CYP2C19 inhibition	-	0.7568	75.68%
CYP2D6 inhibition	-	0.8504	85.04%
CYP1A2 inhibition	+	0.8382	83.82%
CYP2C8 inhibition	-	0.8818	88.18%
CYP inhibitory promiscuity	+	0.7825	78.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7375	73.75%
Carcinogenicity (trinary)	Danger	0.3968	39.68%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.8313	83.13%
Skin irritation	-	0.8186	81.86%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7823	78.23%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9111	91.11%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6171	61.71%
Acute Oral Toxicity (c)	III	0.7016	70.16%
Estrogen receptor binding	+	0.7889	78.89%
Androgen receptor binding	+	0.5769	57.69%
Thyroid receptor binding	+	0.6715	67.15%
Glucocorticoid receptor binding	+	0.9302	93.02%
Aromatase binding	+	0.7203	72.03%
PPAR gamma	+	0.8733	87.33%
Honey bee toxicity	-	0.9204	92.04%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9061	90.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.31%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.12%	94.42%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.58%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.65%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.18%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL3384	Q16512	Protein kinase N1	86.44%	80.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.11%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.63%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.57%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585725
• LOTUS: LTS0048575
• wikiData: Q104168875