(1R,5R,6R,7R,12S,13S,14S)-3-amino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

Details

• Internal ID: 25fe5ef1-af3d-48f3-88ac-4a2f05bfd332
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (1R,5R,6R,7R,12S,13S,14S)-3-amino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
• SMILES (Canonical): C12C3C(C4C(C1(C(C(O3)(O4)O)O)NC(=NC2O)N)O)O
• SMILES (Isomeric): [C@H]12[C@@H]3[C@@H](C4[C@H]([C@]1([C@@H](C(O3)(O4)O)O)NC(=N[C@@H]2O)N)O)O
• InChI: InChI=1S/C10H15N3O7/c11-8-12-6(16)1-3-2(14)4-5(15)9(1,13-8)7(17)10(18,19-3)20-4/h1-7,14-18H,(H3,11,12,13)/t1-,2+,3-,4?,5-,6-,7+,9-,10?/m1/s1
• InChI Key: LSXWHXRWALCZSK-ODRHSMAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₃O₇
• Molecular Weight: 289.24 g/mol
• Exact Mass: 289.09099983 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -4.88
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5778	57.78%
Caco-2	-	0.8748	87.48%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4097	40.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9755	97.55%
P-glycoprotein inhibitior	-	0.9261	92.61%
P-glycoprotein substrate	-	0.7893	78.93%
CYP3A4 substrate	-	0.5338	53.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7650	76.50%
CYP3A4 inhibition	-	0.9635	96.35%
CYP2C9 inhibition	-	0.8810	88.10%
CYP2C19 inhibition	-	0.7930	79.30%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.7826	78.26%
CYP2C8 inhibition	-	0.8119	81.19%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6578	65.78%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9523	95.23%
Skin irritation	-	0.7693	76.93%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6964	69.64%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7945	79.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6991	69.91%
Acute Oral Toxicity (c)	III	0.4945	49.45%
Estrogen receptor binding	-	0.6090	60.90%
Androgen receptor binding	-	0.5874	58.74%
Thyroid receptor binding	+	0.7748	77.48%
Glucocorticoid receptor binding	+	0.6206	62.06%
Aromatase binding	+	0.5652	56.52%
PPAR gamma	+	0.7058	70.58%
Honey bee toxicity	-	0.7673	76.73%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.9159	91.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.73%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.42%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.76%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.43%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.08%	97.28%
CHEMBL3384	Q16512	Protein kinase N1	81.87%	80.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.18%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101623770
• LOTUS: LTS0114346
• wikiData: Q105156836