Martefragin A

Details

• Internal ID: d1a2ac1b-e453-476a-b894-1ad89fa67785
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2-[(1S,3S)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
• InChI: InChI=1S/C20H25N3O3/c1-5-12(2)10-16(23(3)4)19-22-17(20(24)25)18(26-19)14-11-21-15-9-7-6-8-13(14)15/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,24,25)/t12-,16-/m0/s1
• InChI Key: PBQNIVCBQWLBLF-LRDDRELGSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅N₃O₃
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.18959167 g/mol
• Topological Polar Surface Area (TPSA): 82.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 2-[(1S,3S)-1-(Dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
• SCHEMBL12318441
• CHEBI:66681
• Q27135302

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.7252	72.52%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4855	48.55%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8493	84.93%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7828	78.28%
P-glycoprotein inhibitior	+	0.6857	68.57%
P-glycoprotein substrate	-	0.5611	56.11%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7420	74.20%
CYP3A4 inhibition	-	0.9034	90.34%
CYP2C9 inhibition	-	0.8187	81.87%
CYP2C19 inhibition	-	0.7230	72.30%
CYP2D6 inhibition	-	0.8486	84.86%
CYP1A2 inhibition	+	0.5268	52.68%
CYP2C8 inhibition	-	0.6343	63.43%
CYP inhibitory promiscuity	-	0.7591	75.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6707	67.07%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.8008	80.08%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6644	66.44%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8725	87.25%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8427	84.27%
Nephrotoxicity	-	0.8647	86.47%
Acute Oral Toxicity (c)	III	0.5803	58.03%
Estrogen receptor binding	+	0.6408	64.08%
Androgen receptor binding	+	0.7357	73.57%
Thyroid receptor binding	+	0.6964	69.64%
Glucocorticoid receptor binding	+	0.7508	75.08%
Aromatase binding	+	0.8164	81.64%
PPAR gamma	+	0.6493	64.93%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8131	81.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.52%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.63%	96.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.25%	94.62%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.16%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.54%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.43%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	84.32%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.36%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.88%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9841578
• LOTUS: LTS0015550
• wikiData: Q27135302