Versiquinazoline D

Details

• Internal ID: 1cee94a9-d173-4536-9c10-3c0b904fd29b
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (4S)-4-[[(2S,3aR,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
• InChI: InChI=1S/C23H21N5O4/c1-12-20(30)28-16-9-5-3-7-14(16)23(32,22(28)25-12)10-17-19(29)24-11-18-26-15-8-4-2-6-13(15)21(31)27(17)18/h2-9,12,17,22,25,32H,10-11H2,1H3,(H,24,29)/t12-,17-,22+,23-/m0/s1
• InChI Key: MTEROBSPCYFSHO-KBTNCMFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₁N₅O₄
• Molecular Weight: 431.40 g/mol
• Exact Mass: 431.15935417 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.51
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL4098161

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	-	0.8328	83.28%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6924	69.24%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9149	91.49%
BSEP inhibitior	+	0.8893	88.93%
P-glycoprotein inhibitior	+	0.5823	58.23%
P-glycoprotein substrate	+	0.5946	59.46%
CYP3A4 substrate	+	0.6693	66.93%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.8258	82.58%
CYP2C9 inhibition	+	0.5672	56.72%
CYP2C19 inhibition	-	0.7600	76.00%
CYP2D6 inhibition	-	0.8761	87.61%
CYP1A2 inhibition	-	0.7992	79.92%
CYP2C8 inhibition	+	0.5482	54.82%
CYP inhibitory promiscuity	-	0.6767	67.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6198	61.98%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9869	98.69%
Skin irritation	-	0.8132	81.32%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	+	0.5809	58.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.4248	42.48%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6551	65.51%
skin sensitisation	-	0.8827	88.27%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5550	55.50%
Acute Oral Toxicity (c)	III	0.5740	57.40%
Estrogen receptor binding	+	0.5574	55.74%
Androgen receptor binding	+	0.6480	64.80%
Thyroid receptor binding	+	0.5659	56.59%
Glucocorticoid receptor binding	+	0.6642	66.42%
Aromatase binding	-	0.4946	49.46%
PPAR gamma	+	0.7437	74.37%
Honey bee toxicity	-	0.8665	86.65%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5501	55.01%

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	98.51%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.65%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.98%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.50%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.45%	90.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.61%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.44%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.86%	98.59%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.04%	96.25%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.87%	96.67%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.73%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137659960
• LOTUS: LTS0213264
• wikiData: Q105171653