Ammosamide D

Details

• Internal ID: 7ef39711-6520-465c-9fb9-2178e083a32d
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxamides
• IUPAC Name: 8-amino-7-chloro-4-N-methyl-5,6-dioxoquinoline-2,4-dicarboxamide
• SMILES (Canonical): CNC(=O)C1=CC(=NC2=C1C(=O)C(=O)C(=C2N)Cl)C(=O)N
• SMILES (Isomeric): CNC(=O)C1=CC(=NC2=C1C(=O)C(=O)C(=C2N)Cl)C(=O)N
• InChI: InChI=1S/C12H9ClN4O4/c1-16-12(21)3-2-4(11(15)20)17-8-5(3)9(18)10(19)6(13)7(8)14/h2H,14H2,1H3,(H2,15,20)(H,16,21)
• InChI Key: ORFUYWHCDIKVCN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₉ClN₄O₄
• Molecular Weight: 308.68 g/mol
• Exact Mass: 308.0312325 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL4072412

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	-	0.5644	56.44%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4571	45.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9198	91.98%
P-glycoprotein inhibitior	-	0.9150	91.50%
P-glycoprotein substrate	-	0.7329	73.29%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	+	0.6599	65.99%
CYP2C9 inhibition	-	0.7104	71.04%
CYP2C19 inhibition	-	0.5932	59.32%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	+	0.5470	54.70%
CYP2C8 inhibition	-	0.8512	85.12%
CYP inhibitory promiscuity	+	0.7507	75.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7693	76.93%
Carcinogenicity (trinary)	Non-required	0.4366	43.66%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8547	85.47%
Skin irritation	-	0.8088	80.88%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6867	68.67%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9016	90.16%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.8196	81.96%
Acute Oral Toxicity (c)	III	0.5730	57.30%
Estrogen receptor binding	+	0.7486	74.86%
Androgen receptor binding	+	0.6600	66.00%
Thyroid receptor binding	+	0.5471	54.71%
Glucocorticoid receptor binding	+	0.7861	78.61%
Aromatase binding	+	0.7702	77.02%
PPAR gamma	+	0.6680	66.80%
Honey bee toxicity	-	0.7699	76.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5150	51.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.43%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.68%	94.42%
CHEMBL4208	P20618	Proteasome component C5	87.73%	90.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.25%	92.29%
CHEMBL3384	Q16512	Protein kinase N1	87.06%	80.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.70%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.53%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.35%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.19%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 59051797
• LOTUS: LTS0269792
• wikiData: Q77562666