Lathyrine

Details

• Internal ID: f3d343b8-3d5a-436d-8ca8-ac8120583f40
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid
• InChI: InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1
• InChI Key: LIRGSTWGMWYHBN-YFKPBYRVSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀N₄O₂
• Molecular Weight: 182.18 g/mol
• Exact Mass: 182.08037557 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -0.99
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• L-Lathyrine
• 13089-99-1
• (2S)-2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid
• AC1L4YMZ
• AC1Q5QKD
• 2-Diamino-4-pyrimidinepropanoic acid
• 3-(2-aminopyrimidin-4-yl)-l-alanine
• CHEBI:6259
• SCHEMBL1768612
• DTXSID50156783
• beta-(2-amino-pyrimidine-4-yl)-alanine
• C08290
• 4-Pyrimidinepropanoic acid, alpha,2-diamino-, (S)-
• Q27107130

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9467	94.67%
Caco-2	-	0.8484	84.84%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5541	55.41%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9748	97.48%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8317	83.17%
BSEP inhibitior	-	0.8951	89.51%
P-glycoprotein inhibitior	-	0.9939	99.39%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	-	0.7520	75.20%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	-	0.9690	96.90%
CYP2C9 inhibition	-	0.9718	97.18%
CYP2C19 inhibition	-	0.9814	98.14%
CYP2D6 inhibition	-	0.9617	96.17%
CYP1A2 inhibition	-	0.9244	92.44%
CYP2C8 inhibition	-	0.7829	78.29%
CYP inhibitory promiscuity	-	0.9934	99.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7000	70.00%
Eye corrosion	-	0.9954	99.54%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.5862	58.62%
Human Ether-a-go-go-Related Gene inhibition	-	0.8360	83.60%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5968	59.68%
skin sensitisation	-	0.9046	90.46%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7816	78.16%
Acute Oral Toxicity (c)	III	0.5150	51.50%
Estrogen receptor binding	-	0.9218	92.18%
Androgen receptor binding	-	0.8434	84.34%
Thyroid receptor binding	-	0.7145	71.45%
Glucocorticoid receptor binding	-	0.5628	56.28%
Aromatase binding	-	0.8063	80.63%
PPAR gamma	-	0.5859	58.59%
Honey bee toxicity	-	0.9813	98.13%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9350	93.50%

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	96.78%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.34%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	84.76%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.77%	86.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.84%	92.29%
CHEMBL3891	P07384	Calpain 1	80.73%	93.04%

Plants that contains it

• Lathyrus tingitanus

Cross-Links

• PubChem: 166766
• LOTUS: LTS0097292
• wikiData: Q27107130