Aniquinazoline B

Details

• Internal ID: e9f5ef99-1014-4c59-82fb-c5741abbca86
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Phenylimidazolidines
• IUPAC Name: (1R,4R)-4-[2-hydroxy-2-[(2R,4S)-5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl]propyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
• InChI: InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33)/t16-,20-,21+,26-,27?/m1/s1
• InChI Key: PZCYVUJYVOAEFM-MJKJVAEFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₁N₅O₄
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.23760449 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	-	0.7321	73.21%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5798	57.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8373	83.73%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9243	92.43%
BSEP inhibitior	+	0.9268	92.68%
P-glycoprotein inhibitior	+	0.6836	68.36%
P-glycoprotein substrate	+	0.6049	60.49%
CYP3A4 substrate	+	0.6430	64.30%
CYP2C9 substrate	-	0.7847	78.47%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.9161	91.61%
CYP2C9 inhibition	-	0.6303	63.03%
CYP2C19 inhibition	-	0.7922	79.22%
CYP2D6 inhibition	-	0.8669	86.69%
CYP1A2 inhibition	-	0.8625	86.25%
CYP2C8 inhibition	+	0.7514	75.14%
CYP inhibitory promiscuity	-	0.7559	75.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9615	96.15%
Skin irritation	-	0.8140	81.40%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3639	36.39%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8763	87.63%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7236	72.36%
Acute Oral Toxicity (c)	III	0.6384	63.84%
Estrogen receptor binding	+	0.6939	69.39%
Androgen receptor binding	+	0.7082	70.82%
Thyroid receptor binding	+	0.6263	62.63%
Glucocorticoid receptor binding	+	0.6332	63.32%
Aromatase binding	-	0.4871	48.71%
PPAR gamma	+	0.7034	70.34%
Honey bee toxicity	-	0.7860	78.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8567	85.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.67%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.37%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	87.70%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.34%	90.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.77%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.23%	95.00%
CHEMBL1949	P62937	Cyclophilin A	80.88%	98.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.81%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585730
• LOTUS: LTS0053938
• wikiData: Q77490400