3-[[4-[[(2S,3S)-4-azaniumylidene-4-hydroxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-6-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenolate

Details

• Internal ID: a262e788-ec58-4399-a8c4-87bb5d833835
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: 3-[[4-[[(2S,3S)-4-azaniumylidene-4-hydroxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-6-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenolate
• SMILES (Canonical): CC(C)OC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=C(C(=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)C(C(C(=[NH2+])O)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC)OC(C)C)[O-]
• SMILES (Isomeric): CC(C)OC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=C(C(=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)[C@H]([C@@H](C(=[NH2+])O)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC)OC(C)C)[O-]
• InChI: InChI=1S/C46H45N7O14/c1-23(2)66-35-22-28(46(61)62)12-20-33(35)50-44(59)32-19-21-34(38(37(32)54)67-24(3)4)51-42(57)25-6-15-30(16-7-25)49-45(60)39(65-5)36(40(47)55)52-43(58)26-8-13-29(14-9-26)48-41(56)27-10-17-31(18-11-27)53(63)64/h6-24,36,39,54H,1-5H3,(H2,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,57)(H,52,58)(H,61,62)/t36-,39-/m0/s1
• InChI Key: TZTXOYPVRYYVCQ-VQIIKMDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₅N₇O₁₄
• Molecular Weight: 919.90 g/mol
• Exact Mass: 919.30244913 g/mol
• Topological Polar Surface Area (TPSA): 325.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4825	48.25%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6917	69.17%
OATP2B1 inhibitior	+	0.5710	57.10%
OATP1B1 inhibitior	+	0.8356	83.56%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7791	77.91%
P-glycoprotein inhibitior	+	0.7490	74.90%
P-glycoprotein substrate	+	0.6595	65.95%
CYP3A4 substrate	+	0.6931	69.31%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	-	0.6278	62.78%
CYP2C9 inhibition	+	0.5577	55.77%
CYP2C19 inhibition	-	0.6492	64.92%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.7401	74.01%
CYP2C8 inhibition	+	0.7667	76.67%
CYP inhibitory promiscuity	-	0.7633	76.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5611	56.11%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.8388	83.88%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7088	70.88%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.8763	87.63%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6174	61.74%
Nephrotoxicity	+	0.9100	91.00%
Acute Oral Toxicity (c)	III	0.6515	65.15%
Estrogen receptor binding	+	0.8008	80.08%
Androgen receptor binding	+	0.8416	84.16%
Thyroid receptor binding	+	0.6232	62.32%
Glucocorticoid receptor binding	+	0.6542	65.42%
Aromatase binding	+	0.6513	65.13%
PPAR gamma	+	0.7296	72.96%
Honey bee toxicity	-	0.7964	79.64%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6052	60.52%
Fish aquatic toxicity	+	0.9793	97.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.46%	96.38%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.93%	87.67%
CHEMBL1255126	O15151	Protein Mdm4	97.89%	90.20%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	96.74%	81.11%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	96.64%	95.42%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.54%	89.34%
CHEMBL1914	P06276	Butyrylcholinesterase	95.12%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.60%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	93.96%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.00%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.65%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	92.58%	95.71%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	90.76%	94.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.43%	92.29%
CHEMBL4208	P20618	Proteasome component C5	89.95%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.48%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.22%	92.88%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.85%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	88.65%	94.73%
CHEMBL2535	P11166	Glucose transporter	87.04%	98.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.65%	97.36%
CHEMBL3308	P55212	Caspase-6	86.12%	97.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.69%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.60%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.92%	97.21%
CHEMBL2104	Q99571	P2X purinoceptor 4	83.46%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.82%	91.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.76%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.61%	96.00%
CHEMBL5028	O14672	ADAM10	82.49%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.20%	93.81%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.94%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122367905
• LOTUS: LTS0183423
• wikiData: Q77569037