10-Amino-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol

Details

• Internal ID: 560bb490-5294-4eed-8a12-f250cc76771a
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Aminoquinolines and derivatives
• IUPAC Name: 10-amino-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
• SMILES (Canonical): C1CN=C2C=C(C(=C3C2=C1C=N3)O)N
• SMILES (Isomeric): C1CN=C2C=C(C(=C3C2=C1C=N3)O)N
• InChI: InChI=1S/C10H9N3O/c11-6-3-7-8-5(1-2-12-7)4-13-9(8)10(6)14/h3-4,14H,1-2,11H2
• InChI Key: UTRVSXOLOJTIAD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉N₃O
• Molecular Weight: 187.20 g/mol
• Exact Mass: 187.074561919 g/mol
• Topological Polar Surface Area (TPSA): 71.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.14
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	-	0.6697	66.97%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4184	41.84%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.9533	95.33%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9344	93.44%
P-glycoprotein inhibitior	-	0.9848	98.48%
P-glycoprotein substrate	-	0.7601	76.01%
CYP3A4 substrate	-	0.5991	59.91%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.6870	68.70%
CYP3A4 inhibition	-	0.7046	70.46%
CYP2C9 inhibition	-	0.6440	64.40%
CYP2C19 inhibition	-	0.6016	60.16%
CYP2D6 inhibition	+	0.5104	51.04%
CYP1A2 inhibition	+	0.8506	85.06%
CYP2C8 inhibition	-	0.8098	80.98%
CYP inhibitory promiscuity	+	0.7658	76.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9030	90.30%
Carcinogenicity (trinary)	Non-required	0.6293	62.93%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.8565	85.65%
Skin irritation	-	0.7469	74.69%
Skin corrosion	-	0.9085	90.85%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7577	75.77%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7503	75.03%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7689	76.89%
Acute Oral Toxicity (c)	III	0.5445	54.45%
Estrogen receptor binding	+	0.7601	76.01%
Androgen receptor binding	-	0.5943	59.43%
Thyroid receptor binding	+	0.5264	52.64%
Glucocorticoid receptor binding	+	0.7052	70.52%
Aromatase binding	+	0.5697	56.97%
PPAR gamma	+	0.6630	66.30%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4069	40.69%

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	95.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.42%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.76%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.50%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.57%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135474607
• LOTUS: LTS0057927
• wikiData: Q77515777