(1R,2S,9S,15S)-11-imino-9-propyl-10-oxa-6,8,12-triazatetracyclo[6.6.1.02,6.012,15]pentadecan-7-one

Details

• Internal ID: f75f5f3f-7d10-42cb-a485-fa429ea81866
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyrimidines
• IUPAC Name: (1R,2S,9S,15S)-11-imino-9-propyl-10-oxa-6,8,12-triazatetracyclo[6.6.1.02,6.012,15]pentadecan-7-one
• InChI: InChI=1S/C14H22N4O2/c1-2-4-11-18-12-9(6-8-17(12)13(15)20-11)10-5-3-7-16(10)14(18)19/h9-12,15H,2-8H2,1H3/t9-,10+,11+,12+/m1/s1
• InChI Key: IKMGOIWAYGIDQL-RHYQMDGZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂N₄O₂
• Molecular Weight: 278.35 g/mol
• Exact Mass: 278.17427596 g/mol
• Topological Polar Surface Area (TPSA): 59.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8266	82.66%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4447	44.47%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7673	76.73%
P-glycoprotein inhibitior	-	0.8266	82.66%
P-glycoprotein substrate	-	0.5328	53.28%
CYP3A4 substrate	+	0.5239	52.39%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.6994	69.94%
CYP3A4 inhibition	-	0.9684	96.84%
CYP2C9 inhibition	-	0.7369	73.69%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.8836	88.36%
CYP1A2 inhibition	-	0.7851	78.51%
CYP2C8 inhibition	-	0.9032	90.32%
CYP inhibitory promiscuity	-	0.9229	92.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8854	88.54%
Skin irritation	-	0.7817	78.17%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5292	52.92%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5361	53.61%
Acute Oral Toxicity (c)	III	0.5839	58.39%
Estrogen receptor binding	-	0.5785	57.85%
Androgen receptor binding	-	0.5084	50.84%
Thyroid receptor binding	+	0.5876	58.76%
Glucocorticoid receptor binding	+	0.5598	55.98%
Aromatase binding	-	0.8102	81.02%
PPAR gamma	-	0.6597	65.97%
Honey bee toxicity	-	0.9256	92.56%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.4908	49.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.31%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.19%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.94%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.43%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.64%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.57%	95.50%
CHEMBL1871	P10275	Androgen Receptor	81.42%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	81.20%	90.17%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.07%	98.46%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.83%	97.50%
CHEMBL230	P35354	Cyclooxygenase-2	80.63%	89.63%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.06%	90.24%

Plants that contains it

• Fissistigma oldhamii

Cross-Links

• PubChem: 162874884
• LOTUS: LTS0104566
• wikiData: Q105114785