(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide

Details

• Internal ID: 9a64276e-1ec7-4bdd-95db-a80658f85415
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles
• IUPAC Name: (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
• InChI: InChI=1S/C29H48N8O5/c30-11-7-14-32-12-4-5-13-33-17-10-26(40)34-15-2-1-3-16-35-29(42)23(19-25(31)39)37-27(41)18-21-20-36-22-8-6-9-24(38)28(21)22/h6,8-9,20,23,32-33,36,38H,1-5,7,10-19,30H2,(H2,31,39)(H,34,40)(H,35,42)(H,37,41)/t23-/m0/s1
• InChI Key: ZBWQBTGXGZUFNG-QHCPKHFHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₈O₅
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.37476666 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.12
• H-Bond Acceptor: 8
• H-Bond Donor: 9
• Rotatable Bonds: 23

Synonyms

• BDBM50399430

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9483	94.83%
Caco-2	-	0.8840	88.40%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4385	43.85%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7031	70.31%
P-glycoprotein inhibitior	+	0.7106	71.06%
P-glycoprotein substrate	+	0.7972	79.72%
CYP3A4 substrate	+	0.6423	64.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7281	72.81%
CYP3A4 inhibition	-	0.9840	98.40%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.8897	88.97%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	-	0.8868	88.68%
CYP2C8 inhibition	+	0.5226	52.26%
CYP inhibitory promiscuity	-	0.9101	91.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6937	69.37%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9275	92.75%
Skin irritation	-	0.7824	78.24%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6431	64.31%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6717	67.17%
skin sensitisation	-	0.8916	89.16%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8929	89.29%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8276	82.76%
Acute Oral Toxicity (c)	III	0.6397	63.97%
Estrogen receptor binding	+	0.7326	73.26%
Androgen receptor binding	+	0.5432	54.32%
Thyroid receptor binding	+	0.5197	51.97%
Glucocorticoid receptor binding	+	0.5462	54.62%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.6627	66.27%
Honey bee toxicity	-	0.8300	83.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5124	51.24%
Fish aquatic toxicity	-	0.8401	84.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.19%	97.23%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	97.84%	82.86%
CHEMBL1255126	O15151	Protein Mdm4	96.68%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.20%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.98%	99.17%
CHEMBL1829	O15379	Histone deacetylase 3	94.21%	95.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	93.98%	83.10%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	93.70%	89.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	93.26%	92.26%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.14%	97.21%
CHEMBL2535	P11166	Glucose transporter	91.34%	98.75%
CHEMBL4581	P52732	Kinesin-like protein 1	89.39%	93.18%
CHEMBL4208	P20618	Proteasome component C5	88.94%	90.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.55%	96.28%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.29%	90.24%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.15%	96.67%
CHEMBL2973	O75116	Rho-associated protein kinase 2	87.94%	96.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.31%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.51%	95.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.34%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	84.09%	94.75%
CHEMBL3891	P07384	Calpain 1	83.62%	93.04%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.58%	95.56%
CHEMBL3836	P53667	LIM domain kinase 1	83.42%	90.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.90%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.60%	98.05%
CHEMBL2514	O95665	Neurotensin receptor 2	82.36%	100.00%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	82.17%	88.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.12%	99.23%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.89%	88.56%
CHEMBL3401	O75469	Pregnane X receptor	81.81%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	81.59%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.54%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.26%	91.19%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.19%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10984779
• LOTUS: LTS0018834
• wikiData: Q105370883