(3S)-N-[(4S)-6-[[(4S)-6-[[2-[(Z)-[(3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-ylidene]methyl]-4,5-dihydroxy-6-methyloxan-3-yl]amino]-4-amino-6-oxohexyl]amino]-4-aminohept-6-enyl]-3,6-diaminohexanamide

Details

• Internal ID: e6558424-bc26-4a41-a7c9-66b08205e8bf
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (3S)-N-[(4S)-6-[[(4S)-6-[[2-[(Z)-[(3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-ylidene]methyl]-4,5-dihydroxy-6-methyloxan-3-yl]amino]-4-amino-6-oxohexyl]amino]-4-aminohept-6-enyl]-3,6-diaminohexanamide
• SMILES (Canonical): CC1C(C(C(C(O1)C=C2NC3C(CNC(=O)C3N2)O)NC(=O)CC(CCCNC(=C)CC(CCCNC(=O)CC(CCCN)N)N)N)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)/C=C\2/N[C@@H]3[C@@H](CNC(=O)[C@@H]3N2)O)NC(=O)C[C@H](CCCNC(=C)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)O)O
• InChI: InChI=1S/C32H60N10O7/c1-17(12-19(34)7-5-11-38-25(44)13-20(35)6-3-9-33)37-10-4-8-21(36)14-26(45)42-28-23(49-18(2)30(46)31(28)47)15-24-40-27-22(43)16-39-32(48)29(27)41-24/h15,18-23,27-31,37,40-41,43,46-47H,1,3-14,16,33-36H2,2H3,(H,38,44)(H,39,48)(H,42,45)/b24-15-/t18?,19-,20-,21-,22+,23?,27+,28?,29+,30?,31?/m0/s1
• InChI Key: CICJFEAEVGATKH-UUGWVDQJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₀N₁₀O₇
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.46464429 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -4.09
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7363	73.63%
Caco-2	-	0.8644	86.44%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5076	50.76%
OATP2B1 inhibitior	-	0.5714	57.14%
OATP1B1 inhibitior	+	0.8483	84.83%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6539	65.39%
P-glycoprotein inhibitior	+	0.7112	71.12%
P-glycoprotein substrate	+	0.8259	82.59%
CYP3A4 substrate	+	0.6859	68.59%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.7611	76.11%
CYP3A4 inhibition	-	0.9450	94.50%
CYP2C9 inhibition	-	0.8519	85.19%
CYP2C19 inhibition	-	0.8511	85.11%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.8768	87.68%
CYP2C8 inhibition	+	0.5132	51.32%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.7489	74.89%
Skin corrosion	-	0.9183	91.83%
Ames mutagenesis	-	0.5278	52.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4467	44.67%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8304	83.04%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5853	58.53%
Acute Oral Toxicity (c)	III	0.5828	58.28%
Estrogen receptor binding	+	0.7722	77.22%
Androgen receptor binding	+	0.5680	56.80%
Thyroid receptor binding	-	0.4904	49.04%
Glucocorticoid receptor binding	+	0.6104	61.04%
Aromatase binding	+	0.6765	67.65%
PPAR gamma	+	0.6899	68.99%
Honey bee toxicity	-	0.7650	76.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.6910	69.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.80%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.48%	90.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.88%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.02%	90.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.71%	98.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.94%	98.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.77%	95.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.43%	96.11%
CHEMBL2514	O95665	Neurotensin receptor 2	90.38%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	90.02%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.54%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.45%	90.08%
CHEMBL1075317	P61964	WD repeat-containing protein 5	89.18%	96.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.76%	85.00%
CHEMBL4581	P52732	Kinesin-like protein 1	88.73%	93.18%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.29%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.21%	96.90%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.54%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.49%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	85.02%	98.59%
CHEMBL3776	Q14790	Caspase-8	84.78%	97.06%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.24%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.47%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.15%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%
CHEMBL1628481	P35414	Apelin receptor	81.86%	97.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.61%	97.79%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.34%	91.03%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.78%	97.29%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.10%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186276
• LOTUS: LTS0268197
• wikiData: Q104959604