(2R,9S,11R,12R,14R,16S)-14-methyl-1,4-diazapentacyclo[7.7.1.02,12.03,8.011,16]heptadeca-3(8),6-dien-5-one

Details

• Internal ID: a397e728-c18a-4d06-965d-02853e77c1ad
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: (2R,9S,11R,12R,14R,16S)-14-methyl-1,4-diazapentacyclo[7.7.1.02,12.03,8.011,16]heptadeca-3(8),6-dien-5-one
• InChI: InChI=1S/C16H20N2O/c1-8-4-12-11-6-9-7-18(13(11)5-8)16(12)15-10(9)2-3-14(19)17-15/h2-3,8-9,11-13,16H,4-7H2,1H3,(H,17,19)/t8-,9-,11-,12-,13+,16-/m1/s1
• InChI Key: RGTBQDIMBCXYGD-JJAUGWOVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.157563266 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9024	90.24%
Blood Brain Barrier	+	0.9356	93.56%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6958	69.58%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.5441	54.41%
OCT2 inhibitior	+	0.5186	51.86%
BSEP inhibitior	-	0.8484	84.84%
P-glycoprotein inhibitior	-	0.9479	94.79%
P-glycoprotein substrate	-	0.5149	51.49%
CYP3A4 substrate	+	0.5633	56.33%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7321	73.21%
CYP3A4 inhibition	+	0.5638	56.38%
CYP2C9 inhibition	-	0.8189	81.89%
CYP2C19 inhibition	-	0.7589	75.89%
CYP2D6 inhibition	-	0.8008	80.08%
CYP1A2 inhibition	+	0.8289	82.89%
CYP2C8 inhibition	-	0.9161	91.61%
CYP inhibitory promiscuity	+	0.7911	79.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6961	69.61%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9755	97.55%
Skin irritation	-	0.7844	78.44%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6952	69.52%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8846	88.46%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4640	46.40%
Acute Oral Toxicity (c)	III	0.5175	51.75%
Estrogen receptor binding	-	0.6110	61.10%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	-	0.5779	57.79%
Glucocorticoid receptor binding	-	0.6072	60.72%
Aromatase binding	-	0.6673	66.73%
PPAR gamma	-	0.6466	64.66%
Honey bee toxicity	-	0.8520	85.20%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7972	79.72%

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	96.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.68%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.59%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.02%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.34%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	83.00%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.54%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.41%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.25%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10060981
• LOTUS: LTS0164573
• wikiData: Q105236050