Desacetyltubulysin E

Details

• Internal ID: 18295e20-0aeb-4a9d-a710-1f089a40c381
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES (Canonical): CCCC(=O)OCN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)O)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C
• SMILES (Isomeric): CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)O)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C
• InChI: InChI=1S/C40H61N5O8S/c1-8-15-34(47)53-24-45(39(50)35(26(5)9-2)43-37(49)31-18-13-14-19-44(31)7)32(25(3)4)22-33(46)38-42-30(23-54-38)36(48)41-29(20-27(6)40(51)52)21-28-16-11-10-12-17-28/h10-12,16-17,23,25-27,29,31-33,35,46H,8-9,13-15,18-22,24H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)/t26-,27-,29+,31+,32+,33+,35-/m0/s1
• InChI Key: DOYIXGPYLLRQLL-PKHFACMMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₁N₅O₈S
• Molecular Weight: 772.00 g/mol
• Exact Mass: 771.42408509 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7641	76.41%
Caco-2	-	0.8533	85.33%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5542	55.42%
OATP2B1 inhibitior	-	0.7070	70.70%
OATP1B1 inhibitior	+	0.8329	83.29%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	0.7220	72.20%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9243	92.43%
P-glycoprotein inhibitior	+	0.7565	75.65%
P-glycoprotein substrate	+	0.8225	82.25%
CYP3A4 substrate	+	0.7409	74.09%
CYP2C9 substrate	-	0.5885	58.85%
CYP2D6 substrate	-	0.7947	79.47%
CYP3A4 inhibition	+	0.6153	61.53%
CYP2C9 inhibition	-	0.6587	65.87%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8430	84.30%
CYP1A2 inhibition	-	0.8104	81.04%
CYP2C8 inhibition	+	0.6764	67.64%
CYP inhibitory promiscuity	-	0.6015	60.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6029	60.29%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9168	91.68%
Skin irritation	-	0.7866	78.66%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8767	87.67%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9355	93.55%
Acute Oral Toxicity (c)	III	0.6570	65.70%
Estrogen receptor binding	+	0.8581	85.81%
Androgen receptor binding	+	0.6607	66.07%
Thyroid receptor binding	+	0.5876	58.76%
Glucocorticoid receptor binding	+	0.7400	74.00%
Aromatase binding	+	0.6266	62.66%
PPAR gamma	+	0.7863	78.63%
Honey bee toxicity	-	0.7681	76.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9420	94.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.68%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.27%	96.09%
CHEMBL4072	P07858	Cathepsin B	96.57%	93.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.31%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.89%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.92%	91.19%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	91.89%	92.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.43%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.18%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.13%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.66%	95.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.29%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.16%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.54%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.04%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL240	Q12809	HERG	87.18%	89.76%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.81%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.29%	90.71%
CHEMBL2535	P11166	Glucose transporter	85.02%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.83%	93.03%
CHEMBL230	P35354	Cyclooxygenase-2	84.80%	89.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.45%	95.17%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.06%	92.67%
CHEMBL226	P30542	Adenosine A1 receptor	80.09%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585425
• LOTUS: LTS0235716
• wikiData: Q77422123