9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

Details

• Internal ID: dc1feb08-2b31-49ef-a4ae-8e5140532e30
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
• IUPAC Name: 9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
• SMILES (Canonical): CCCCCCCC1CC2CCC3N2C(=N1)NC(=C3C(=O)OCCCCCCCCCC4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C
• SMILES (Isomeric): CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N1)NC(=C3C(=O)OCCCCCCCCC[C@@H]4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C
• InChI: InChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31-,33+/m1/s1
• InChI Key: CFRXQGXKLCOKGG-GARBSBLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₇N₉O₄
• Molecular Weight: 738.00 g/mol
• Exact Mass: 737.53160165 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9475	94.75%
Caco-2	-	0.8513	85.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6537	65.37%
OATP2B1 inhibitior	-	0.5747	57.47%
OATP1B1 inhibitior	+	0.8520	85.20%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9262	92.62%
P-glycoprotein inhibitior	+	0.7475	74.75%
P-glycoprotein substrate	+	0.8244	82.44%
CYP3A4 substrate	+	0.7109	71.09%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.6636	66.36%
CYP2C19 inhibition	-	0.6898	68.98%
CYP2D6 inhibition	-	0.8064	80.64%
CYP1A2 inhibition	-	0.6546	65.46%
CYP2C8 inhibition	+	0.7081	70.81%
CYP inhibitory promiscuity	-	0.6490	64.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5660	56.60%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.7557	75.57%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7105	71.05%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.8327	83.27%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.4752	47.52%
Acute Oral Toxicity (c)	III	0.5926	59.26%
Estrogen receptor binding	+	0.7780	77.80%
Androgen receptor binding	+	0.7456	74.56%
Thyroid receptor binding	+	0.5477	54.77%
Glucocorticoid receptor binding	+	0.5949	59.49%
Aromatase binding	+	0.6779	67.79%
PPAR gamma	+	0.6577	65.77%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7724	77.24%
Fish aquatic toxicity	+	0.9906	99.06%

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	99.40%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	99.18%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.82%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	97.20%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.77%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.43%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	93.68%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.47%	92.86%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL4072	P07858	Cathepsin B	93.23%	93.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.78%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.63%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.53%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.09%	91.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.67%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	87.21%	98.99%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.00%	90.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.44%	96.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.23%	96.90%
CHEMBL202	P00374	Dihydrofolate reductase	85.19%	89.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.95%	91.11%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.59%	96.25%
CHEMBL299	P17252	Protein kinase C alpha	82.04%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.86%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.21%	96.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.06%	93.03%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.02%	94.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162850004
• LOTUS: LTS0214445
• wikiData: Q104956912