Cystobactamid 877-2

Details

• Internal ID: 76b0aa42-49e5-4e0d-98fe-cd117ca7f2ae
• 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]-3-ethoxy-2-hydroxybenzoyl]amino]-3-methoxybenzoic acid
• SMILES (Canonical): CCOC1=C(C=CC(=C1O)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)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): CCOC1=C(C=CC(=C1O)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)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/C43H39N7O14/c1-4-64-35-31(20-18-29(34(35)51)41(56)47-30-19-11-25(43(58)59)21-32(30)62-2)48-39(54)22-5-14-27(15-6-22)46-42(57)33(36(63-3)37(44)52)49-40(55)23-7-12-26(13-8-23)45-38(53)24-9-16-28(17-10-24)50(60)61/h5-21,33,36,51H,4H2,1-3H3,(H2,44,52)(H,45,53)(H,46,57)(H,47,56)(H,48,54)(H,49,55)(H,58,59)/t33-,36+/m0/s1
• InChI Key: NZOHTAUQQNHHDZ-MSEJLTFDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₃₉N₇O₁₄
• Molecular Weight: 877.80 g/mol
• Exact Mass: 877.25549894 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 3.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	98.76%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.12%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.43%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.17%	86.33%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	94.94%	95.42%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.11%	96.38%
CHEMBL2535	P11166	Glucose transporter	93.27%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	93.07%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	92.93%	94.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.33%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.27%	94.42%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.22%	81.11%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.64%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.91%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.51%	91.07%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	87.44%	94.67%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.97%	92.68%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.57%	97.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.30%	97.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.08%	89.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.95%	92.88%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.75%	87.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.59%	90.71%
CHEMBL1914	P06276	Butyrylcholinesterase	84.52%	95.00%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	84.52%	95.39%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.36%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.74%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.95%	96.90%
CHEMBL4208	P20618	Proteasome component C5	81.79%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.69%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684632
• LOTUS: LTS0206121
• wikiData: Q105188346