Usabamycin C

Details

• Internal ID: d74f4836-a027-4717-a493-b7df6ba77187
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: (6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• InChI: InChI=1S/C15H18N2O/c1-2-5-11-8-12-9-16-14-7-4-3-6-13(14)15(18)17(12)10-11/h3-7,12,16H,2,8-10H2,1H3/b11-5+/t12-/m0/s1
• InChI Key: MGYWULAVXWGTIC-JVOXIWMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O
• Molecular Weight: 242.32 g/mol
• Exact Mass: 242.141913202 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL1922539
• BDBM50358310

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.9725	97.25%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5547	55.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5515	55.15%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.5797	57.97%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	+	0.8024	80.24%
CYP2D6 substrate	-	0.7847	78.47%
CYP3A4 inhibition	-	0.6070	60.70%
CYP2C9 inhibition	-	0.6685	66.85%
CYP2C19 inhibition	-	0.5960	59.60%
CYP2D6 inhibition	-	0.6627	66.27%
CYP1A2 inhibition	+	0.5487	54.87%
CYP2C8 inhibition	-	0.7895	78.95%
CYP inhibitory promiscuity	+	0.7635	76.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6812	68.12%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9589	95.89%
Skin irritation	-	0.7840	78.40%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6690	66.90%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8451	84.51%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5967	59.67%
Acute Oral Toxicity (c)	III	0.6130	61.30%
Estrogen receptor binding	-	0.6944	69.44%
Androgen receptor binding	-	0.5970	59.70%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7570	75.70%
Aromatase binding	+	0.6753	67.53%
PPAR gamma	+	0.5637	56.37%
Honey bee toxicity	-	0.8953	89.53%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9241	92.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.46%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.20%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL228	P31645	Serotonin transporter	91.43%	95.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	87.39%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL2535	P11166	Glucose transporter	83.39%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.69%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.35%	91.11%
CHEMBL4208	P20618	Proteasome component C5	80.34%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54764240
• LOTUS: LTS0251037
• wikiData: Q77489034