(2R,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid

Details

• Internal ID: ff610e38-a104-4ad0-99be-dbe2ef5fbd6a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (2R,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid
• SMILES (Canonical): C(CN=C(N)N)C(CC(C(=O)O)N)O
• SMILES (Isomeric): C(CN=C(N)N)[C@H](C[C@H](C(=O)O)N)O
• InChI: InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m1/s1
• InChI Key: UFBPWFODSIJGPL-RFZPGFLSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆N₄O₃
• Molecular Weight: 204.23 g/mol
• Exact Mass: 204.12224039 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6720	67.20%
Caco-2	-	0.8642	86.42%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8040	80.40%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9650	96.50%
P-glycoprotein inhibitior	-	0.9805	98.05%
P-glycoprotein substrate	-	0.9005	90.05%
CYP3A4 substrate	-	0.6584	65.84%
CYP2C9 substrate	-	0.6007	60.07%
CYP2D6 substrate	-	0.7559	75.59%
CYP3A4 inhibition	-	0.9397	93.97%
CYP2C9 inhibition	-	0.9304	93.04%
CYP2C19 inhibition	-	0.9149	91.49%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.7991	79.91%
CYP2C8 inhibition	-	0.9805	98.05%
CYP inhibitory promiscuity	-	0.9903	99.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6654	66.54%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.7944	79.44%
Skin corrosion	-	0.9109	91.09%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7823	78.23%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5213	52.13%
skin sensitisation	-	0.8624	86.24%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5698	56.98%
Acute Oral Toxicity (c)	IV	0.5050	50.50%
Estrogen receptor binding	-	0.7099	70.99%
Androgen receptor binding	-	0.7448	74.48%
Thyroid receptor binding	-	0.6908	69.08%
Glucocorticoid receptor binding	-	0.5581	55.81%
Aromatase binding	-	0.7630	76.30%
PPAR gamma	-	0.6573	65.73%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9459	94.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.62%	92.29%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	91.20%	97.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.50%	91.11%
CHEMBL233	P35372	Mu opioid receptor	86.81%	97.93%
CHEMBL236	P41143	Delta opioid receptor	86.74%	99.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.31%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.95%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.00%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.96%	96.95%

Plants that contains it

• Lonchocarpus costaricensis

Cross-Links

• PubChem: 5318222
• LOTUS: LTS0231859
• wikiData: Q105271359