Cystobactamid 891-2

Details

• Internal ID: 1a161c9a-6e0b-43eb-994e-a64afd7ca507
• 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]-3-methoxybenzoic acid
• InChI: InChI=1S/C44H41N7O14/c1-22(2)65-36-32(20-18-30(35(36)52)42(57)48-31-19-11-26(44(59)60)21-33(31)63-3)49-40(55)23-5-14-28(15-6-23)47-43(58)34(37(64-4)38(45)53)50-41(56)24-7-12-27(13-8-24)46-39(54)25-9-16-29(17-10-25)51(61)62/h5-22,34,37,52H,1-4H3,(H2,45,53)(H,46,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H,59,60)/t34-,37+/m0/s1
• InChI Key: WMLWGVVLDSEQNF-PIZIKKFZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₄₁N₇O₁₄
• Molecular Weight: 891.80 g/mol
• Exact Mass: 891.27114901 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 18

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	-	0.8578	85.78%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7021	70.21%
OATP2B1 inhibitior	+	0.7133	71.33%
OATP1B1 inhibitior	+	0.8547	85.47%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9521	95.21%
P-glycoprotein inhibitior	+	0.7552	75.52%
P-glycoprotein substrate	+	0.8155	81.55%
CYP3A4 substrate	+	0.6833	68.33%
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	+	0.8133	81.33%
CYP inhibitory promiscuity	-	0.7271	72.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5211	52.11%
Carcinogenicity (trinary)	Non-required	0.6352	63.52%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.8552	85.52%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3607	36.07%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.5933	59.33%
skin sensitisation	-	0.8901	89.01%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6674	66.74%
Nephrotoxicity	+	0.5512	55.12%
Acute Oral Toxicity (c)	III	0.6548	65.48%
Estrogen receptor binding	+	0.7945	79.45%
Androgen receptor binding	+	0.8127	81.27%
Thyroid receptor binding	+	0.6209	62.09%
Glucocorticoid receptor binding	+	0.6594	65.94%
Aromatase binding	+	0.6436	64.36%
PPAR gamma	+	0.7322	73.22%
Honey bee toxicity	-	0.8449	84.49%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6452	64.52%
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
CHEMBL1255126	O15151	Protein Mdm4	99.27%	90.20%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	97.08%	95.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.76%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.41%	89.34%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.21%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	93.95%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.83%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.71%	91.07%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.65%	94.42%
CHEMBL1914	P06276	Butyrylcholinesterase	92.64%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	91.95%	94.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.73%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.76%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.48%	92.88%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.11%	89.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.77%	87.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.76%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.52%	81.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.70%	97.36%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	87.29%	94.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.83%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.54%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.82%	96.90%
CHEMBL4208	P20618	Proteasome component C5	83.82%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.55%	89.50%
CHEMBL3308	P55212	Caspase-6	83.22%	97.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.26%	92.68%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.00%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.04%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.90%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684633
• LOTUS: LTS0194397
• wikiData: Q105308661