Anthranilamide

Details

• Internal ID: 9bb5cc26-f35f-47fd-837f-4e66b30e8ae3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Anthranilamides
• IUPAC Name: 2-aminobenzamide
• InChI: InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
• InChI Key: PXBFMLJZNCDSMP-UHFFFAOYSA-N
• Popularity: 1,295 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈N₂O
• Molecular Weight: 136.15 g/mol
• Exact Mass: 136.063662883 g/mol
• Topological Polar Surface Area (TPSA): 69.10 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Anthranilamide
• 88-68-6
• o-Aminobenzamide
• Aminobenzamide
• Anthranilimidic acid
• Benzamide, o-amino-
• Benzoic acid, 2-amino-, amide
• Q1M2WEK6VA
• ortho-aminobenzamide
• DTXSID2021789
• NSC-38768
• DTXCID501789
• RefChem:465088
• 201-851-2
• 2-(N-methyl-3-phenylpropanamido)benzoic acid
• Benzamide, 2-amino-
• Anthranilic acid amide
• 2-Carbamoylaniline
• MFCD00007981
• 2-Amino-Benzamide
• Anthranilamide (VAN)
• o-Aminobenzamide (VAN)
• 2-Aminobenzamide (VAN)
• Anthranilimidic acid (VAN)
• 28144-70-9
• Benzenecarboximidicacid, 2-amino-
• Benzamide, o-amino- (VAN)
• 2-Aminobenzimidic acid
• HSDB 5261
• EINECS 201-851-2
• UNII-Q1M2WEK6VA
• NSC 38768
• BRN 0508509
• amino-benzamide
• AI3-28018
• o-carbamoylaniline
• o-amino-benzamide
• 2-aminobenz-amide
• 2-Amino benzamide
• 2AE
• 2- amino-benzamide
• anthranilic acid imine
• 2-amino benzamide, 7
• 2-aminobenzenecarboxamide
• Anthranilamide, >=98%
• AMINOBENZAMIDE, 2-
• Oprea1_246280
• SCHEMBL38228
• 4-14-00-01010 (Beilstein Handbook Reference)
• MLS001066328
• CHEMBL43175
• SCHEMBL528055
• 2-Amino-Benzamideanthranilamide
• orb1909575
• SCHEMBL1491671
• SCHEMBL4488041
• SCHEMBL5707058
• SCHEMBL8979738
• 2-AMINOBENZAMIDE [HSDB]
• SCHEMBL11068162
• SCHEMBL29287448
• SCHEMBL29391044
• BDBM33219
• CHEBI:193638
• HMS1732D11
• HMS2269G08
• CS-D1680
• NSC38768
• STR02027
• Tox21_200412
• BBL012278
• SBB007561
• STL163592
• Benzamide, o-amino- (VAN) (8CI)
• AKOS000119694
• EBC-433052
• FA34678
• PS-5040
• CAS-88-68-6
• DISCONTINUED. Please see O878507
• 2-Carbamoylaniline, Anthranilimidic acid
• NCGC00247015-01
• NCGC00247015-02
• NCGC00257966-01
• AC-20346
• SMR000112353
• SY001144
• DB-022491
• A0262
• NS00014945
• ST45026786
• EN300-17791
• D71115
• 2-Aminobenzamide 100 microg/mL in Acetonitrile
• AT-057/40177776
• F018166
• Q27286892
• Z57036632
• F3329-0460
• Anthranilamide, matrix substance for MALDI-MS, >=99.0% (HPLC)
• InChI=1/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9408	94.08%
Caco-2	+	0.9532	95.32%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6109	61.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9797	97.97%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9359	93.59%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9671	96.71%
CYP3A4 substrate	-	0.8163	81.63%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	-	0.8251	82.51%
CYP3A4 inhibition	-	0.9345	93.45%
CYP2C9 inhibition	-	0.5880	58.80%
CYP2C19 inhibition	-	0.8117	81.17%
CYP2D6 inhibition	-	0.9599	95.99%
CYP1A2 inhibition	+	0.9467	94.67%
CYP2C8 inhibition	-	0.9569	95.69%
CYP inhibitory promiscuity	-	0.6654	66.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.8741	87.41%
Eye irritation	+	0.9963	99.63%
Skin irritation	-	0.8631	86.31%
Skin corrosion	-	0.9933	99.33%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8692	86.92%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.5978	59.78%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5885	58.85%
Acute Oral Toxicity (c)	III	0.4498	44.98%
Estrogen receptor binding	-	0.9689	96.89%
Androgen receptor binding	-	0.5685	56.85%
Thyroid receptor binding	-	0.7345	73.45%
Glucocorticoid receptor binding	-	0.7938	79.38%
Aromatase binding	-	0.8888	88.88%
PPAR gamma	-	0.7845	78.45%
Honey bee toxicity	-	0.9560	95.60%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.4370	43.70%

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	92.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.91%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.59%	95.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.30%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6942
• LOTUS: LTS0276261
• wikiData: Q27286892