Actinc

Details

• Internal ID: 52cb8084-5d72-476f-b6c0-eb6dfb96463a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• SMILES (Canonical): CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CC)C3=CC=CC=C3)CO
• SMILES (Isomeric): CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)Cl)Cl)CC)C3=CC=CC=C3)CO
• InChI: InChI=1S/C25H33Cl2N5O6/c1-3-15-22(35)31-18(12-33)23(36)30-17(13-8-6-5-7-9-13)10-19(34)28-16(4-2)25(38)32-11-14(26)20(27)21(32)24(37)29-15/h5-9,14-18,20-21,33H,3-4,10-12H2,1-2H3,(H,28,34)(H,29,37)(H,30,36)(H,31,35)/t14-,15+,16+,17-,18+,20-,21+/m1/s1
• InChI Key: YWGAKIGNXGAAQR-DLPAQYCSSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₃Cl₂N₅O₆
• Molecular Weight: 570.50 g/mol
• Exact Mass: 569.1807892 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• CHEMBL4227009
• (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9492	94.92%
Caco-2	-	0.8738	87.38%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5810	58.10%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8421	84.21%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9413	94.13%
P-glycoprotein inhibitior	+	0.5861	58.61%
P-glycoprotein substrate	+	0.6315	63.15%
CYP3A4 substrate	+	0.5749	57.49%
CYP2C9 substrate	-	0.8141	81.41%
CYP2D6 substrate	-	0.8067	80.67%
CYP3A4 inhibition	-	0.9275	92.75%
CYP2C9 inhibition	-	0.8731	87.31%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.8784	87.84%
CYP1A2 inhibition	-	0.8337	83.37%
CYP2C8 inhibition	-	0.6231	62.31%
CYP inhibitory promiscuity	-	0.9552	95.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6265	62.65%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9691	96.91%
Skin irritation	-	0.7594	75.94%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7334	73.34%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.8433	84.33%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6594	65.94%
Acute Oral Toxicity (c)	I	0.7694	76.94%
Estrogen receptor binding	+	0.5794	57.94%
Androgen receptor binding	+	0.5728	57.28%
Thyroid receptor binding	-	0.4934	49.34%
Glucocorticoid receptor binding	+	0.5971	59.71%
Aromatase binding	+	0.5291	52.91%
PPAR gamma	+	0.7106	71.06%
Honey bee toxicity	-	0.8704	87.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6445	64.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.65%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.16%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.03%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.64%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 10257432
• LOTUS: LTS0240830
• wikiData: Q105366518