Albumycin

Details

• Internal ID: 2fb6ae50-db89-407d-959a-d5109d1c4dcc
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 1-methyl-5-(methylamino)-2H-isoindole-4,7-dione
• SMILES (Canonical): CC1=C2C(=O)C=C(C(=O)C2=CN1)NC
• SMILES (Isomeric): CC1=C2C(=O)C=C(C(=O)C2=CN1)NC
• InChI: InChI=1S/C10H10N2O2/c1-5-9-6(4-12-5)10(14)7(11-2)3-8(9)13/h3-4,11-12H,1-2H3
• InChI Key: UPMKELQKOTYAEP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂O₂
• Molecular Weight: 190.20 g/mol
• Exact Mass: 190.074227566 g/mol
• Topological Polar Surface Area (TPSA): 62.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:177358
• 1-methyl-5-(methylamino)-2H-isoindole-4,7-dione
• RefChem:110595
• 1-Methyl-5-(methylamino)-4,7-dihydro-2H-isoindoe-4,7-dione
• 1-methyl-5-(methylamino)-4,7-dihydro-2H-isoindoe- 4,7-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.5788	57.88%
Blood Brain Barrier	+	0.7129	71.29%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6953	69.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9575	95.75%
P-glycoprotein inhibitior	-	0.9500	95.00%
P-glycoprotein substrate	-	0.8621	86.21%
CYP3A4 substrate	-	0.5233	52.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.7309	73.09%
CYP2C9 inhibition	-	0.5675	56.75%
CYP2C19 inhibition	+	0.5082	50.82%
CYP2D6 inhibition	-	0.8216	82.16%
CYP1A2 inhibition	+	0.8138	81.38%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	+	0.7715	77.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8953	89.53%
Carcinogenicity (trinary)	Non-required	0.4607	46.07%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.5360	53.60%
Skin irritation	-	0.8027	80.27%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5665	56.65%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8554	85.54%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5903	59.03%
Acute Oral Toxicity (c)	III	0.5830	58.30%
Estrogen receptor binding	-	0.8160	81.60%
Androgen receptor binding	-	0.6832	68.32%
Thyroid receptor binding	-	0.6072	60.72%
Glucocorticoid receptor binding	-	0.8143	81.43%
Aromatase binding	-	0.5535	55.35%
PPAR gamma	-	0.9184	91.84%
Honey bee toxicity	-	0.8229	82.29%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.5400	54.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.97%	93.03%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.28%	96.67%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	82.21%	81.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.53%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	81.18%	98.59%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.35%	88.84%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.12%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720692
• LOTUS: LTS0258531
• wikiData: Q104198619