Cystobactamid 861-2

Details

• Internal ID: dc2b9c95-29cf-4102-9ea3-7c88c0518970
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: 4-[[4-[[4-[[(2S,3R)-4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• SMILES (Canonical): CC(C)OC1=C(C=CC(=C1O)C(=O)NC2=CC=C(C=C2)C(=O)O)NC(=O)C3=CC=C(C=C3)NC(=O)C(C(C(=O)N)OC)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]
• SMILES (Isomeric): CC(C)OC1=C(C=CC(=C1O)C(=O)NC2=CC=C(C=C2)C(=O)O)NC(=O)C3=CC=C(C=C3)NC(=O)[C@H]([C@H](C(=O)N)OC)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]
• InChI: InChI=1S/C43H39N7O13/c1-22(2)63-35-32(21-20-31(34(35)51)41(56)46-28-16-8-26(9-17-28)43(58)59)48-39(54)23-4-14-29(15-5-23)47-42(57)33(36(62-3)37(44)52)49-40(55)24-6-12-27(13-7-24)45-38(53)25-10-18-30(19-11-25)50(60)61/h4-22,33,36,51H,1-3H3,(H2,44,52)(H,45,53)(H,46,56)(H,47,57)(H,48,54)(H,49,55)(H,58,59)/t33-,36+/m0/s1
• InChI Key: NGSYXDCEERWVTK-MSEJLTFDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₃₉N₇O₁₃
• Molecular Weight: 861.80 g/mol
• Exact Mass: 861.26058432 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.78
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6006	60.06%
Caco-2	-	0.8585	85.85%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7021	70.21%
OATP2B1 inhibitior	+	0.7157	71.57%
OATP1B1 inhibitior	+	0.8450	84.50%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9401	94.01%
P-glycoprotein inhibitior	+	0.7521	75.21%
P-glycoprotein substrate	+	0.7528	75.28%
CYP3A4 substrate	+	0.6561	65.61%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.6149	61.49%
CYP2C9 inhibition	+	0.5444	54.44%
CYP2C19 inhibition	-	0.7136	71.36%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	-	0.8118	81.18%
CYP2C8 inhibition	+	0.7452	74.52%
CYP inhibitory promiscuity	-	0.7271	72.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5211	52.11%
Carcinogenicity (trinary)	Non-required	0.6352	63.52%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.8552	85.52%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3918	39.18%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.5306	53.06%
skin sensitisation	-	0.8901	89.01%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6674	66.74%
Nephrotoxicity	+	0.7761	77.61%
Acute Oral Toxicity (c)	III	0.6548	65.48%
Estrogen receptor binding	+	0.7940	79.40%
Androgen receptor binding	+	0.8073	80.73%
Thyroid receptor binding	+	0.6124	61.24%
Glucocorticoid receptor binding	+	0.6529	65.29%
Aromatase binding	+	0.6229	62.29%
PPAR gamma	+	0.7206	72.06%
Honey bee toxicity	-	0.8788	87.88%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9784	97.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	98.62%	89.34%
CHEMBL1255126	O15151	Protein Mdm4	98.48%	90.20%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	98.11%	95.42%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.01%	87.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.99%	96.38%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.65%	81.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.71%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.51%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	92.47%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.84%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.16%	94.42%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.26%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	89.00%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.08%	97.36%
CHEMBL4208	P20618	Proteasome component C5	87.17%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.70%	92.88%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	85.51%	94.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.49%	96.00%
CHEMBL1914	P06276	Butyrylcholinesterase	85.44%	95.00%
CHEMBL2535	P11166	Glucose transporter	85.16%	98.75%
CHEMBL3308	P55212	Caspase-6	84.87%	97.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.49%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.51%	96.90%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.24%	93.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.23%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.06%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.85%	94.97%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.58%	100.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.20%	80.00%

Plants that contains it

• Duboisia myoporoides
• Solandra grandiflora

Cross-Links

• PubChem: 146684631
• LOTUS: LTS0165828
• wikiData: Q105191784