[4-({3-[(3-Aminobenzoyl)amino]-4-methylbenzoyl}amino)benzyl]phosphonic acid

ChemSpider ID: 20010703
Molecular Formula: C₂₂H₂₂N₃O₅P
Monoisotopic mass: 439.130004882813 Da
Systematic name

[4-({3-[(3-Aminobenzoyl)amino]-4-methylbenzoyl}amino)benzyl]phosphonic acid
SMILES and InChIs

SMILES:

O=C(Nc1cc(ccc1C)C(=O)Nc2ccc(CP(O)(O)=O)cc2)c3cc(N)ccc3 Copied

Std. InChI:

InChI=1S/C22H22N3O5P/c1-14-5-8-17(12-20(14)25-22(27)16-3-2-4-18(23)11-16)21(26)24-19-9-6-15(7-10-19)13-31(28,29)30/h2-12H,13,23H2,1H3,(H,24,26)(H,25,27)(H2,28,29,30) Copied

Std. InChIKey:

WDBCDDOIZBYXJE-UHFFFAOYSA-N Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.397	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-2.73	ACD/LogD (pH 7.4):	-3.26
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	8	#H bond donors:	6
#Freely Rotating Bonds:	7	Polar Surface Area:	151.56 Å²
Index of Refraction:	1.722	Molar Refractivity:	119.325 cm³
Molar Volume:	301.2 cm³	Polarizability:	47.304 10^-24cm³
Surface Tension:	77.0490036010742 dyne/cm	Density:	1.459 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Spectra

CIFs

Patents

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00

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[4-({3-[(3-Aminobenzoyl)amino]-4-methylbenzoyl}amino)benzyl]phosphonic acid

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Std. InChI:

Std. InChIKey:

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[4-({3-[(3-Aminobenzoyl)amino]-4-methylbenzoyl}amino)benzyl]phosphonic acid

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

Spectra

CIFs

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Pharmacological Links

SimBioSys LASSO

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