Chlorospermine

Details

• Internal ID: f338e4e1-e62d-4911-98d5-20129c3f45c9
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines
• IUPAC Name: N-(3-aminopropyl)-N'-[3-(chloroamino)propyl]butane-1,4-diamine
• SMILES (Canonical): C(CCNCCCNCl)CNCCCN
• SMILES (Isomeric): C(CCNCCCNCl)CNCCCN
• InChI: InChI=1S/C10H25ClN4/c11-15-10-4-9-14-7-2-1-6-13-8-3-5-12/h13-15H,1-10,12H2
• InChI Key: BGXBCSUXTVXSEY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₅ClN₄
• Molecular Weight: 236.78 g/mol
• Exact Mass: 236.1767745 g/mol
• Topological Polar Surface Area (TPSA): 62.10 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.43
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

• SCHEMBL3380649

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7711	77.11%
Caco-2	-	0.5218	52.18%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.7755	77.55%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9575	95.75%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9246	92.46%
P-glycoprotein inhibitior	-	0.9329	93.29%
P-glycoprotein substrate	-	0.5214	52.14%
CYP3A4 substrate	-	0.6468	64.68%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	+	0.5093	50.93%
CYP3A4 inhibition	-	0.8429	84.29%
CYP2C9 inhibition	-	0.7613	76.13%
CYP2C19 inhibition	-	0.7462	74.62%
CYP2D6 inhibition	-	0.8721	87.21%
CYP1A2 inhibition	+	0.7145	71.45%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.8869	88.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.4763	47.63%
Eye corrosion	+	0.5907	59.07%
Eye irritation	-	0.5632	56.32%
Skin irritation	+	0.5986	59.86%
Skin corrosion	+	0.7263	72.63%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5912	59.12%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.6531	65.31%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.6145	61.45%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5217	52.17%
Acute Oral Toxicity (c)	III	0.6298	62.98%
Estrogen receptor binding	-	0.8399	83.99%
Androgen receptor binding	-	0.8062	80.62%
Thyroid receptor binding	-	0.5407	54.07%
Glucocorticoid receptor binding	-	0.8320	83.20%
Aromatase binding	-	0.5972	59.72%
PPAR gamma	-	0.7231	72.31%
Honey bee toxicity	-	0.8827	88.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7498	74.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.99%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.86%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.70%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.31%	90.24%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.23%	94.01%
CHEMBL2916	O14746	Telomerase reverse transcriptase	85.11%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	83.27%	93.18%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.27%	95.00%

Plants that contains it

• Glycosmis chlorosperma

Cross-Links

• PubChem: 25009582
• LOTUS: LTS0028640
• wikiData: Q104935777