Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)-

Details

• Internal ID: 82704eb4-64f0-4e71-b194-3465016da86e
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
• IUPAC Name: N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline
• SMILES (Canonical): CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3
• SMILES (Isomeric): CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3
• InChI: InChI=1S/C19H21N3/c1-21(2)18-10-6-4-8-15(18)16-11-12-22-13-14-7-3-5-9-17(14)20-19(16)22/h3-10,16H,11-13H2,1-2H3
• InChI Key: SAEPCOKFKLLTED-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁N₃
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.173547683 g/mol
• Topological Polar Surface Area (TPSA): 18.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Vasicolin
• Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)-
• 33903-13-8
• SAEPCOKFKLLTED-UHFFFAOYSA-N
• DTXSID601318440
• N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline
• Pyrrolo[2,1-b]quinazoline, benzenamine deriv.
• N,N-Dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.9300	93.00%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6904	69.04%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9467	94.67%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	+	0.5590	55.90%
P-glycoprotein inhibitior	+	0.5739	57.39%
P-glycoprotein substrate	+	0.6713	67.13%
CYP3A4 substrate	+	0.6446	64.46%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	+	0.3519	35.19%
CYP3A4 inhibition	-	0.8258	82.58%
CYP2C9 inhibition	-	0.8425	84.25%
CYP2C19 inhibition	-	0.7753	77.53%
CYP2D6 inhibition	+	0.6718	67.18%
CYP1A2 inhibition	+	0.8505	85.05%
CYP2C8 inhibition	-	0.8599	85.99%
CYP inhibitory promiscuity	+	0.5708	57.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6576	65.76%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9953	99.53%
Skin irritation	-	0.6782	67.82%
Skin corrosion	-	0.8157	81.57%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9696	96.96%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8615	86.15%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.5695	56.95%
Acute Oral Toxicity (c)	III	0.5398	53.98%
Estrogen receptor binding	+	0.6972	69.72%
Androgen receptor binding	-	0.5485	54.85%
Thyroid receptor binding	+	0.7917	79.17%
Glucocorticoid receptor binding	-	0.6433	64.33%
Aromatase binding	+	0.6700	67.00%
PPAR gamma	-	0.5322	53.22%
Honey bee toxicity	-	0.9057	90.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8961	89.61%

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	97.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL228	P31645	Serotonin transporter	96.08%	95.51%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.17%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.52%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	91.48%	83.82%
CHEMBL5805	Q9NR97	Toll-like receptor 8	91.36%	96.25%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.38%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.50%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.57%	93.40%
CHEMBL221	P23219	Cyclooxygenase-1	84.26%	90.17%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.25%	85.49%
CHEMBL222	P23975	Norepinephrine transporter	84.00%	96.06%
CHEMBL2801	Q13557	CaM kinase II delta	83.45%	84.49%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	83.31%	92.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.86%	97.25%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.48%	90.24%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.28%	93.81%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.20%	81.29%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.53%	91.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.14%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.04%	95.89%

Plants that contains it

• Justicia adhatoda
• Peganum harmala
• Sida cordifolia

Cross-Links

• PubChem: 626005
• NPASS: NPC6374
• LOTUS: LTS0076694
• wikiData: Q105248813