4-(diaminomethylideneamino)butyl (1S,4S,5R,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

Details

• Internal ID: 8dc817d5-5a8a-4860-bfc6-3b9376cd65a6
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
• IUPAC Name: 4-(diaminomethylideneamino)butyl (1S,4S,5R,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
• SMILES (Canonical): CCCCCCCCCC1CC2CCC3N2C(=NC(C3C(=O)OCCCCN=C(N)N)C)N1
• SMILES (Isomeric): CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@H]3C(=O)OCCCCN=C(N)N)C)N1
• InChI: InChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H,29,30)(H4,26,27,28)/t18-,19-,20+,21+,22-/m1/s1
• InChI Key: ADTVXWWEQNJMHD-LXHROKJGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₆N₆O₂
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.36822473 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.7498	74.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5504	55.04%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.8602	86.02%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7832	78.32%
P-glycoprotein inhibitior	-	0.4614	46.14%
P-glycoprotein substrate	+	0.7838	78.38%
CYP3A4 substrate	+	0.6554	65.54%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8149	81.49%
CYP3A4 inhibition	-	0.6851	68.51%
CYP2C9 inhibition	-	0.7701	77.01%
CYP2C19 inhibition	-	0.7425	74.25%
CYP2D6 inhibition	-	0.6802	68.02%
CYP1A2 inhibition	-	0.7541	75.41%
CYP2C8 inhibition	+	0.5965	59.65%
CYP inhibitory promiscuity	-	0.9173	91.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6014	60.14%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.9288	92.88%
Skin irritation	-	0.7645	76.45%
Skin corrosion	-	0.9001	90.01%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7277	72.77%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5952	59.52%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7904	79.04%
Acute Oral Toxicity (c)	III	0.5676	56.76%
Estrogen receptor binding	+	0.6250	62.50%
Androgen receptor binding	+	0.6476	64.76%
Thyroid receptor binding	+	0.5968	59.68%
Glucocorticoid receptor binding	-	0.4731	47.31%
Aromatase binding	+	0.6101	61.01%
PPAR gamma	-	0.5411	54.11%
Honey bee toxicity	-	0.8930	89.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7743	77.43%
Fish aquatic toxicity	+	0.8695	86.95%

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	99.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.11%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.97%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.66%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.57%	99.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.16%	90.24%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.12%	91.81%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.47%	96.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.25%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.49%	97.21%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.46%	96.00%
CHEMBL238	Q01959	Dopamine transporter	89.15%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.87%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.84%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.24%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.61%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.21%	96.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.41%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	84.72%	89.63%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.53%	80.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.13%	90.71%
CHEMBL299	P17252	Protein kinase C alpha	81.72%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.78%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.54%	93.56%

Plants that contains it

• Litsea sericea
• Phoebe grandis

Cross-Links

• PubChem: 162848402
• LOTUS: LTS0123867
• wikiData: Q105147193