N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-yl]formamide

Details

• Internal ID: 52f55eb8-0dba-4a8e-bbc9-ec4b1a89d039
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-yl]formamide
• InChI: InChI=1S/C22H32N2O/c1-14-18-5-6-20-17-4-3-15-11-16(24-13-25)7-9-21(15,2)19(17)8-10-22(18,20)12-23-14/h3,12-14,16-20H,4-11H2,1-2H3,(H,24,25)/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1
• InChI Key: QKXFAIFVGUITJR-QLPKIABKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂N₂O
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.251463648 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	-	0.5705	57.05%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.3504	35.04%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8700	87.00%
P-glycoprotein inhibitior	-	0.5788	57.88%
P-glycoprotein substrate	-	0.5123	51.23%
CYP3A4 substrate	+	0.6833	68.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.5850	58.50%
CYP2C19 inhibition	-	0.5562	55.62%
CYP2D6 inhibition	-	0.8410	84.10%
CYP1A2 inhibition	-	0.7376	73.76%
CYP2C8 inhibition	+	0.5246	52.46%
CYP inhibitory promiscuity	+	0.5892	58.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9628	96.28%
Eye irritation	-	0.9911	99.11%
Skin irritation	-	0.7122	71.22%
Skin corrosion	-	0.8663	86.63%
Ames mutagenesis	-	0.8554	85.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3923	39.23%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6787	67.87%
skin sensitisation	-	0.7563	75.63%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5760	57.60%
Acute Oral Toxicity (c)	III	0.5924	59.24%
Estrogen receptor binding	+	0.8495	84.95%
Androgen receptor binding	+	0.7974	79.74%
Thyroid receptor binding	+	0.6222	62.22%
Glucocorticoid receptor binding	+	0.7344	73.44%
Aromatase binding	+	0.6198	61.98%
PPAR gamma	-	0.5627	56.27%
Honey bee toxicity	-	0.7297	72.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9739	97.39%

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	94.17%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.10%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.96%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.61%	98.99%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	86.50%	80.96%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.38%	91.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.53%	91.38%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.84%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.20%	94.80%
CHEMBL1937	Q92769	Histone deacetylase 2	81.26%	94.75%

Plants that contains it

• Holarrhena curtisii

Cross-Links

• PubChem: 163102211
• LOTUS: LTS0188278
• wikiData: Q105223381