aeruginazole DA1497

Details

• Internal ID: 4f7ac8d8-4fe8-4aad-b3e0-3098c3253baf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,5S,18S,24S,27S,34S,37R,44S,47S,56S)-18-benzyl-27-[(2S)-butan-2-yl]-37-(hydroxymethyl)-24,34-dimethyl-2-(2-methylpropyl)-44,56-di(propan-2-yl)-16,32,42,61-tetrathia-3,9,12,19,22,25,28,35,38,45,51,54,57,62,63,64,65-heptadecazaheptacyclo[57.2.1.114,17.130,33.140,43.05,9.047,51]pentahexaconta-1(62),14,17(65),30,33(64),40,43(63),59-octaene-4,10,13,20,23,26,29,36,39,46,52,55,58-tridecone
• InChI: InChI=1S/C68H91N17O14S4/c1-11-36(8)54-64(99)72-37(9)55(90)69-25-49(87)74-41(24-39-17-13-12-14-18-39)67-78-43(29-101-67)56(91)70-26-50(88)84-21-15-19-47(84)61(96)75-40(23-33(2)3)66-79-46(31-102-66)59(94)81-52(34(4)5)63(98)71-27-51(89)85-22-16-20-48(85)62(97)82-53(35(6)7)68-80-44(32-103-68)58(93)76-42(28-86)57(92)73-38(10)65-77-45(30-100-65)60(95)83-54/h12-14,17-18,29-38,40-42,47-48,52-54,86H,11,15-16,19-28H2,1-10H3,(H,69,90)(H,70,91)(H,71,98)(H,72,99)(H,73,92)(H,74,87)(H,75,96)(H,76,93)(H,81,94)(H,82,97)(H,83,95)/t36-,37-,38-,40-,41-,42+,47-,48-,52-,53-,54-/m0/s1
• InChI Key: KXADSWRPKUGJMS-JMJNBSKCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₉₁N₁₇O₁₄S₄
• Molecular Weight: 1498.80 g/mol
• Exact Mass: 1497.58142534 g/mol
• Topological Polar Surface Area (TPSA): 545.00 Ų
• XlogP: 5.10

Synonyms

• DTXSID501046385

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
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.64%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.62%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	96.51%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.21%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.77%	93.03%
CHEMBL3524	P56524	Histone deacetylase 4	95.68%	92.97%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.86%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.34%	85.14%
CHEMBL4071	P08311	Cathepsin G	93.60%	94.64%
CHEMBL1937	Q92769	Histone deacetylase 2	92.09%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.07%	93.00%
CHEMBL228	P31645	Serotonin transporter	89.40%	95.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	88.56%	96.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.33%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.10%	82.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.88%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	86.21%	80.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.27%	91.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.94%	96.90%
CHEMBL4447	Q9Y337	Kallikrein 5	84.42%	87.50%
CHEMBL2443	P49862	Kallikrein 7	84.27%	94.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.20%	88.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.94%	90.71%
CHEMBL3202	P48147	Prolyl endopeptidase	81.70%	90.65%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	80.76%	99.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.39%	95.89%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.12%	92.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.08%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57328170
• LOTUS: LTS0127104
• wikiData: Q77423357