Dendrodoine

Details

• Internal ID: 2b590e1f-abff-4ee4-8e2c-d648fe8806e7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: [3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-(1H-indol-3-yl)methanone
• SMILES (Canonical): CN(C)C1=NSC(=N1)C(=O)C2=CNC3=CC=CC=C32
• SMILES (Isomeric): CN(C)C1=NSC(=N1)C(=O)C2=CNC3=CC=CC=C32
• InChI: InChI=1S/C13H12N4OS/c1-17(2)13-15-12(19-16-13)11(18)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3
• InChI Key: XXIZLPNTFMKYIO-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂N₄OS
• Molecular Weight: 272.33 g/mol
• Exact Mass: 272.07318219 g/mol
• Topological Polar Surface Area (TPSA): 90.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 75351-10-9
• Dendrodoine A
• DTXSID00226329
• NSC606400
• NSC-606400
• Methanone,N-dimethylamino-1,2,4-thiazolyl]- 3-indolyl-
• (3-dimethylamino-[1,2,4]thiadiazol-5-yl)-(1H-indol-3-yl)-methanone
• Methanone, (3-(dimethylamino)-1,2,4-thiadiazol-5-yl)-1H-indol-3-yl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.8194	81.94%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6223	62.23%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7848	78.48%
BSEP inhibitior	-	0.5618	56.18%
P-glycoprotein inhibitior	-	0.6390	63.90%
P-glycoprotein substrate	-	0.7898	78.98%
CYP3A4 substrate	+	0.5664	56.64%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.7878	78.78%
CYP2C9 inhibition	-	0.5790	57.90%
CYP2C19 inhibition	-	0.5516	55.16%
CYP2D6 inhibition	-	0.8890	88.90%
CYP1A2 inhibition	+	0.7441	74.41%
CYP2C8 inhibition	-	0.7549	75.49%
CYP inhibitory promiscuity	+	0.6613	66.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4697	46.97%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9564	95.64%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4115	41.15%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6073	60.73%
skin sensitisation	-	0.8451	84.51%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7692	76.92%
Acute Oral Toxicity (c)	III	0.5687	56.87%
Estrogen receptor binding	+	0.9156	91.56%
Androgen receptor binding	+	0.6625	66.25%
Thyroid receptor binding	+	0.8353	83.53%
Glucocorticoid receptor binding	+	0.7413	74.13%
Aromatase binding	+	0.9449	94.49%
PPAR gamma	-	0.5531	55.31%
Honey bee toxicity	-	0.9552	95.52%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6725	67.25%

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	91.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.81%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.17%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.14%	88.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.73%	94.00%
CHEMBL2535	P11166	Glucose transporter	85.26%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.42%	93.10%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.06%	96.67%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.89%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 126514
• LOTUS: LTS0247881
• wikiData: Q83105709