[(E)-4-(diaminomethylideneamino)-2-methylbut-2-enyl] 1-[N'-(3-methylbut-2-enyl)carbamimidoyl]-4-[3-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate

Details

• Internal ID: 642cde6f-2247-45d2-bc84-f253210412ac
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
• IUPAC Name: [(E)-4-(diaminomethylideneamino)-2-methylbut-2-enyl] 1-[N'-(3-methylbut-2-enyl)carbamimidoyl]-4-[3-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
• SMILES (Canonical): CC(=CCN=C(N)NCCCC1C2CCN(C2C3=C(N1)C=CC(=C3)C(=O)OCC(=CCN=C(N)N)C)C(=NCC=C(C)C)N)C
• SMILES (Isomeric): CC(=CCN=C(N)NCCCC1C2CCN(C2C3=C(N1)C=CC(=C3)C(=O)OC/C(=C/CN=C(N)N)/C)C(=NCC=C(C)C)N)C
• InChI: InChI=1S/C33H52N10O2/c1-21(2)10-15-40-32(36)39-14-6-7-27-25-13-18-43(33(37)41-16-11-22(3)4)29(25)26-19-24(8-9-28(26)42-27)30(44)45-20-23(5)12-17-38-31(34)35/h8-12,19,25,27,29,42H,6-7,13-18,20H2,1-5H3,(H2,37,41)(H4,34,35,38)(H3,36,39,40)/b23-12+
• InChI Key: FPVNQNWIIKWQLV-FSJBWODESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂N₁₀O₂
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.42747094 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.8425	84.25%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4798	47.98%
OATP2B1 inhibitior	-	0.5700	57.00%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9855	98.55%
P-glycoprotein inhibitior	+	0.8365	83.65%
P-glycoprotein substrate	+	0.8522	85.22%
CYP3A4 substrate	+	0.7030	70.30%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7716	77.16%
CYP3A4 inhibition	-	0.7241	72.41%
CYP2C9 inhibition	-	0.7258	72.58%
CYP2C19 inhibition	-	0.7395	73.95%
CYP2D6 inhibition	-	0.6359	63.59%
CYP1A2 inhibition	-	0.6358	63.58%
CYP2C8 inhibition	+	0.7284	72.84%
CYP inhibitory promiscuity	-	0.7351	73.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6152	61.52%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9312	93.12%
Skin irritation	-	0.7579	75.79%
Skin corrosion	-	0.9076	90.76%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7681	76.81%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8301	83.01%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7750	77.50%
Acute Oral Toxicity (c)	III	0.5920	59.20%
Estrogen receptor binding	+	0.7706	77.06%
Androgen receptor binding	+	0.7208	72.08%
Thyroid receptor binding	+	0.6275	62.75%
Glucocorticoid receptor binding	+	0.6699	66.99%
Aromatase binding	+	0.6536	65.36%
PPAR gamma	+	0.7168	71.68%
Honey bee toxicity	-	0.8144	81.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9824	98.24%

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	99.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.91%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL4208	P20618	Proteasome component C5	93.52%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.47%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.62%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.58%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.39%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.75%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	88.55%	98.59%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.69%	95.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.77%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.56%	91.19%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	85.92%	88.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.09%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.26%	93.00%
CHEMBL5646	Q6L5J4	FML2_HUMAN	84.18%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.68%	85.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.53%	94.33%
CHEMBL5028	O14672	ADAM10	83.26%	97.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.81%	98.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.47%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.07%	91.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.01%	89.62%

Plants that contains it

• Martinella iquitoensis

Cross-Links

• PubChem: 44211718
• LOTUS: LTS0265381
• wikiData: Q104999430