1-[(9R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-yl]propan-2-one

Details

• Internal ID: 122aa7dd-81ed-4e97-b6f7-b62304f930d6
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 1-[(9R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-yl]propan-2-one
• InChI: InChI=1S/C14H16N2O/c1-10(17)9-13-11-5-2-3-6-12(11)15-14-7-4-8-16(13)14/h2-3,5-6,13H,4,7-9H2,1H3/t13-/m1/s1
• InChI Key: YMTAZHNVFUVLKW-CYBMUJFWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.126263138 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8065	80.65%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7456	74.56%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.5464	54.64%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.6496	64.96%
CYP3A4 substrate	+	0.5645	56.45%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.7952	79.52%
CYP3A4 inhibition	-	0.7061	70.61%
CYP2C9 inhibition	-	0.5666	56.66%
CYP2C19 inhibition	-	0.6471	64.71%
CYP2D6 inhibition	-	0.6254	62.54%
CYP1A2 inhibition	+	0.7852	78.52%
CYP2C8 inhibition	-	0.7801	78.01%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6834	68.34%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.7531	75.31%
Skin corrosion	-	0.8219	82.19%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6853	68.53%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8405	84.05%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7295	72.95%
Acute Oral Toxicity (c)	III	0.6104	61.04%
Estrogen receptor binding	-	0.8225	82.25%
Androgen receptor binding	-	0.5511	55.11%
Thyroid receptor binding	-	0.7574	75.74%
Glucocorticoid receptor binding	+	0.5667	56.67%
Aromatase binding	-	0.7031	70.31%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9610	96.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4881	48.81%

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	97.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.16%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.80%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.47%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.46%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.40%	99.23%
CHEMBL5028	O14672	ADAM10	80.30%	97.50%

Plants that contains it

• Peganum harmala

Cross-Links

• PubChem: 162932015
• LOTUS: LTS0226440
• wikiData: Q105350717