3-Hydroxyfumiquinazoline A

Details

• Internal ID: 3bf82bc3-9e7d-4092-a1c4-b588b8348f19
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (1R,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
• InChI: InChI=1S/C24H23N5O5/c1-12-19(31)28-16-10-6-4-8-14(16)24(34,22(28)25-12)11-17-18(30)27-23(2,33)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25,33-34H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1
• InChI Key: QGTGJHYSECYMPA-QPPKQEJQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₃N₅O₅
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.16991885 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.17
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• 3-HYDROXYFUMIQUINAZOLINE A

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9692	96.92%
Caco-2	-	0.7813	78.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6574	65.74%
OATP2B1 inhibitior	-	0.7111	71.11%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9214	92.14%
BSEP inhibitior	+	0.8479	84.79%
P-glycoprotein inhibitior	-	0.5162	51.62%
P-glycoprotein substrate	-	0.5249	52.49%
CYP3A4 substrate	+	0.6802	68.02%
CYP2C9 substrate	-	0.7872	78.72%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.9434	94.34%
CYP2C9 inhibition	-	0.7582	75.82%
CYP2C19 inhibition	-	0.8530	85.30%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.8371	83.71%
CYP2C8 inhibition	+	0.5869	58.69%
CYP inhibitory promiscuity	-	0.8925	89.25%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5813	58.13%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9754	97.54%
Skin irritation	-	0.8208	82.08%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	+	0.5609	56.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.4828	48.28%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6480	64.80%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5621	56.21%
Acute Oral Toxicity (c)	III	0.5847	58.47%
Estrogen receptor binding	+	0.5496	54.96%
Androgen receptor binding	+	0.7019	70.19%
Thyroid receptor binding	+	0.5760	57.60%
Glucocorticoid receptor binding	+	0.6159	61.59%
Aromatase binding	+	0.5418	54.18%
PPAR gamma	+	0.7106	71.06%
Honey bee toxicity	-	0.8401	84.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.5227	52.27%

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	97.95%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.54%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.32%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.46%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.01%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.60%	90.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.09%	98.59%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.50%	95.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.13%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21593916
• LOTUS: LTS0221516
• wikiData: Q105220632