2-(Benzoylamino)benzoic acid

Details

• Internal ID: ba7da7dc-c814-47b2-93bb-fe2202cb82ed
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-benzamidobenzoic acid
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O
• InChI: InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
• InChI Key: WXVLIIDDWFGYCV-UHFFFAOYSA-N
• Popularity: 53 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₃
• Molecular Weight: 241.24 g/mol
• Exact Mass: 241.07389321 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 579-93-1
• 2-benzamidobenzoic acid
• dianthramid B
• N-Benzoylanthranilic acid
• Benzoic acid, 2-(benzoylamino)-
• 2'-Carboxybenzanilide
• 2-Benzoylamino-benzoic acid
• Benzoylanthranilic acid
• Anthranilic acid, N-benzoyl-
• N-(2-Carboxyphenyl)benzamide
• N-BENZOYLANTHRANILICACID
• MLS000067165
• 2-(Benzoylamino)-Benzoic Acid
• CHEBI:50037
• NSC-3866
• MFCD00444173
• SMR000124671
• benzoyl anthranilic acid
• 2-[(phenylcarbonyl)amino]benzoic acid
• DIANTHRAMIDE B
• o-benzamidobenzoic acid
• UNII-6085493379
• 2-benzamido-benzoic acid
• 2-Benzoylaminobenzoic acid
• ChemDiv2_000185
• Cambridge id 5137113
• Oprea1_215602
• Oprea1_745245
• CBDivE_013145
• cid_68482
• SCHEMBL414754
• CHEMBL198666
• FEMA NO. 4078
• SCHEMBL11409316
• BDBM40663
• DTXSID40206620
• NSC3866
• 2-(BENZAMIDO)BENZOIC ACID
• HMS1369I09
• HMS2502I11
• NSC 3866
• AKOS000117746
• CS-W021424
• FS-3206
• N-BENZOYLANTHRANILIC ACID [FHFI]
• NCGC00245456-01
• SY027851
• AM20061050
• FT-0683768
• EN300-07527
• C03141
• AB00450592-08
• A869548
• SR-01000389179
• SR-01000389179-1
• Q27121845
• Z57128272

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7217	72.17%
Caco-2	+	0.5780	57.80%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8540	85.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9629	96.29%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7123	71.23%
P-glycoprotein inhibitior	-	0.9611	96.11%
P-glycoprotein substrate	-	0.9656	96.56%
CYP3A4 substrate	-	0.8109	81.09%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.8938	89.38%
CYP3A4 inhibition	-	0.9724	97.24%
CYP2C9 inhibition	-	0.7863	78.63%
CYP2C19 inhibition	-	0.9066	90.66%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.5533	55.33%
CYP2C8 inhibition	+	0.5821	58.21%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6504	65.04%
Carcinogenicity (trinary)	Non-required	0.7426	74.26%
Eye corrosion	-	0.9933	99.33%
Eye irritation	+	0.9285	92.85%
Skin irritation	-	0.7835	78.35%
Skin corrosion	-	0.9911	99.11%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9097	90.97%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9122	91.22%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.8994	89.94%
Acute Oral Toxicity (c)	IV	0.6818	68.18%
Estrogen receptor binding	+	0.8898	88.98%
Androgen receptor binding	+	0.5371	53.71%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6465	64.65%
Aromatase binding	+	0.8310	83.10%
PPAR gamma	+	0.7079	70.79%
Honey bee toxicity	-	0.9741	97.41%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9743	97.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	99.67%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	98.91%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.54%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	91.14%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.49%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.14%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	86.92%	85.83%
CHEMBL4901	P54753	Ephrin type-B receptor 3	84.70%	87.50%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	83.25%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.22%	97.36%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.02%	94.62%
CHEMBL1255126	O15151	Protein Mdm4	80.97%	90.20%

Plants that contains it

• Dianthus caryophyllus

Cross-Links

• PubChem: 68482
• LOTUS: LTS0207051
• wikiData: Q27121845