Chymostatin

Details

• Internal ID: 14eac3dc-36e2-4f9e-be29-ed4dc32796ab
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid
• InChI: InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1
• InChI Key: MRXDGVXSWIXTQL-HYHFHBMOSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₁N₇O₆
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.31183205 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.48
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 15

Synonyms

• CHEMBL247767
• 9076-44-2
• C11308
• AC1L9E22
• DB01683
• SCHEMBL8259564
• BDBM87059
• CHEBI:510447
• BDBM222139
• BDBM50288847
• (2S)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(1S)-1-[[(1S)-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoylamino]-3-phenyl-propanoic acid
• (2S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(2-iminohexahydropyrimidin-4-yl)-2-oxo-ethyl]carbamoylamino]-3-phenyl-propanoic acid
• [(S)-1-Carboxy-2-phenylethyl]-carbamoyl-a-[2-amidohexahydro-4(S)-pyrimidyl]-(S)-glycyl-[A= LeuB=Val C=Ile]-phenylalaninal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5768	57.68%
Caco-2	-	0.8918	89.18%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6411	64.11%
OATP2B1 inhibitior	+	0.5706	57.06%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	+	0.9732	97.32%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.8883	88.83%
CYP3A4 substrate	+	0.6520	65.20%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.9454	94.54%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8488	84.88%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.5263	52.63%
CYP inhibitory promiscuity	-	0.9898	98.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6719	67.19%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9451	94.51%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4760	47.60%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6627	66.27%
skin sensitisation	-	0.8577	85.77%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8449	84.49%
Acute Oral Toxicity (c)	III	0.6170	61.70%
Estrogen receptor binding	+	0.7110	71.10%
Androgen receptor binding	+	0.6939	69.39%
Thyroid receptor binding	+	0.5709	57.09%
Glucocorticoid receptor binding	+	0.6988	69.88%
Aromatase binding	+	0.5397	53.97%
PPAR gamma	+	0.7656	76.56%
Honey bee toxicity	-	0.8676	86.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6588	65.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.91%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.23%	93.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	97.15%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	97.12%	90.17%
CHEMBL4072	P07858	Cathepsin B	95.90%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.18%	95.56%
CHEMBL268	P43235	Cathepsin K	94.61%	96.85%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.06%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.95%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.98%	99.17%
CHEMBL3891	P07384	Calpain 1	90.26%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL5028	O14672	ADAM10	88.65%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.15%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.15%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.05%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.03%	98.05%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.09%	92.80%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.07%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.94%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.72%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.21%	97.14%
CHEMBL2514	O95665	Neurotensin receptor 2	80.29%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 443119
• LOTUS: LTS0102496
• wikiData: Q105170985