Homaline

Details

• Internal ID: b8d36521-a93c-42b6-a436-8c26e82c1ac5
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: (4S)-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one
• SMILES (Canonical): CN1CCCN(C(=O)CC1C2=CC=CC=C2)CCCCN3CCCN(C(CC3=O)C4=CC=CC=C4)C
• SMILES (Isomeric): CN1CCCN(C(=O)C[C@H]1C2=CC=CC=C2)CCCCN3CCCN([C@@H](CC3=O)C4=CC=CC=C4)C
• InChI: InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/t27-,28-/m0/s1
• InChI Key: LNCIXDIFZNXBDP-NSOVKSMOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₄O₂
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.33077660 g/mol
• Topological Polar Surface Area (TPSA): 47.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 20410-93-9
• C10599
• AC1L9DJ2
• (4S)-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one
• SureCN6308780
• CHEBI:5746
• SCHEMBL6308780
• DTXSID80331980
• Q27106877

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	-	0.6706	67.06%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8005	80.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9361	93.61%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9834	98.34%
P-glycoprotein inhibitior	+	0.8434	84.34%
P-glycoprotein substrate	-	0.8048	80.48%
CYP3A4 substrate	+	0.5278	52.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.5528	55.28%
CYP2C9 inhibition	-	0.8533	85.33%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.8173	81.73%
CYP2C8 inhibition	-	0.9647	96.47%
CYP inhibitory promiscuity	-	0.8937	89.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9609	96.09%
Skin irritation	-	0.7705	77.05%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8414	84.14%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	-	0.8994	89.94%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.7005	70.05%
Estrogen receptor binding	+	0.6964	69.64%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5784	57.84%
Glucocorticoid receptor binding	-	0.5373	53.73%
Aromatase binding	-	0.5406	54.06%
PPAR gamma	+	0.5445	54.45%
Honey bee toxicity	-	0.9653	96.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8549	85.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.39%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	82.48%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	80.86%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.28%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.11%	93.00%

Plants that contains it

• Incarvillea sinensis

Cross-Links

• PubChem: 442860
• LOTUS: LTS0032949
• wikiData: Q105178549