4-Iodo-N-methylphenylalanine

Details

• Internal ID: 9da0b96a-0846-4a3e-be6f-c2eba97ecb2a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: 3-(4-iodophenyl)-2-(methylamino)propanoic acid
• SMILES (Canonical): CNC(CC1=CC=C(C=C1)I)C(=O)O
• SMILES (Isomeric): CNC(CC1=CC=C(C=C1)I)C(=O)O
• InChI: InChI=1S/C10H12INO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)
• InChI Key: CAHSXUAIDOEVFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂INO₂
• Molecular Weight: 305.11 g/mol
• Exact Mass: 304.99128 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• SCHEMBL1325154
• DTXSID10591636
• AKOS015964313

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.6836	68.36%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5361	53.61%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8835	88.35%
P-glycoprotein inhibitior	-	0.9912	99.12%
P-glycoprotein substrate	-	0.9225	92.25%
CYP3A4 substrate	-	0.6954	69.54%
CYP2C9 substrate	-	0.6006	60.06%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.9469	94.69%
CYP2C9 inhibition	-	0.8796	87.96%
CYP2C19 inhibition	-	0.9327	93.27%
CYP2D6 inhibition	-	0.8667	86.67%
CYP1A2 inhibition	-	0.5131	51.31%
CYP2C8 inhibition	-	0.9238	92.38%
CYP inhibitory promiscuity	-	0.9824	98.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7058	70.58%
Carcinogenicity (trinary)	Non-required	0.7864	78.64%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9273	92.73%
Skin irritation	-	0.6647	66.47%
Skin corrosion	-	0.8820	88.20%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7143	71.43%
Micronuclear	+	0.5274	52.74%
Hepatotoxicity	-	0.6117	61.17%
skin sensitisation	-	0.7560	75.60%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6983	69.83%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6627	66.27%
Acute Oral Toxicity (c)	III	0.7190	71.90%
Estrogen receptor binding	-	0.8952	89.52%
Androgen receptor binding	-	0.6145	61.45%
Thyroid receptor binding	-	0.9013	90.13%
Glucocorticoid receptor binding	-	0.7733	77.33%
Aromatase binding	-	0.6882	68.82%
PPAR gamma	-	0.7497	74.97%
Honey bee toxicity	-	0.9398	93.98%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.7871	78.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.29%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.28%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	89.05%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.80%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.80%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.53%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.58%	92.29%

Plants that contains it

• Chaenomeles sinensis
• Zingiber officinale

Cross-Links

• PubChem: 17933024
• NPASS: NPC5805