Cladosin K

Details

• Internal ID: 22936086-4f6f-489e-88f0-eeabf7c904b1
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines > Phenylalkylamines
• IUPAC Name: 3-[C-[(2R,4S)-2-anilino-4-hydroxypentyl]-N-phenylcarbonimidoyl]-4-hydroxy-5-propan-2-ylidenepyrrol-2-one
• InChI: InChI=1S/C25H29N3O3/c1-16(2)23-24(30)22(25(31)28-23)21(27-19-12-8-5-9-13-19)15-20(14-17(3)29)26-18-10-6-4-7-11-18/h4-13,17,20,26,29-30H,14-15H2,1-3H3,(H,28,31)/t17-,20-/m0/s1
• InChI Key: LQVVUVSMCUMJAP-PXNSSMCTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₉N₃O₃
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.22089180 g/mol
• Topological Polar Surface Area (TPSA): 94.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• CHEMBL4176053

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9118	91.18%
Caco-2	-	0.5599	55.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4797	47.97%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8687	86.87%
P-glycoprotein inhibitior	+	0.6789	67.89%
P-glycoprotein substrate	-	0.5460	54.60%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8312	83.12%
CYP3A4 inhibition	-	0.5141	51.41%
CYP2C9 inhibition	-	0.5684	56.84%
CYP2C19 inhibition	+	0.5054	50.54%
CYP2D6 inhibition	-	0.8926	89.26%
CYP1A2 inhibition	-	0.7225	72.25%
CYP2C8 inhibition	-	0.7773	77.73%
CYP inhibitory promiscuity	+	0.8209	82.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.5430	54.30%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9688	96.88%
Skin irritation	-	0.7941	79.41%
Skin corrosion	-	0.9308	93.08%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8486	84.86%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	-	0.8156	81.56%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5527	55.27%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.6132	61.32%
Androgen receptor binding	+	0.6820	68.20%
Thyroid receptor binding	+	0.5921	59.21%
Glucocorticoid receptor binding	+	0.5748	57.48%
Aromatase binding	+	0.5278	52.78%
PPAR gamma	+	0.8303	83.03%
Honey bee toxicity	-	0.9168	91.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9322	93.22%

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	98.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.81%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.42%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.23%	94.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.46%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.57%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.65%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.55%	90.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.12%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.14%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590071
• LOTUS: LTS0210484
• wikiData: Q105155900