ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate

• ChemBase ID: 3729
• Molecular Formular: C29H31N7O3
• Molecular Mass: 525.60154
• Monoisotopic Mass: 525.24883789
• SMILES: CCOC(=O)CO/N=C(/c1ccccn1)\C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(=N)N)nc2c1
• Canonical SMILES: CCOC(=O)CO/N=C(\C1(CC1)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)/c1ccccn1
• InChI: InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
• InChIKey: RNOYCNIZOAIUSV-LSWMGQQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
• Synonyms: [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester

Database IDs

• PubChem SID: 160967167; 46505224
• PubChem CID: 9600423

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.158268
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.73929447
• LogD (pH = 7.4): 0.82186794
• Log P: 3.237632
• Molar Refractivity: 159.4465 cm^3
• Polarizability: 57.540607 Å^3
• Polar Surface Area: 140.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.19
• LOG S: -4.26
• Solubility (Water): 2.89e-02 g/l

DETAILS

DrugBank - DB04107

Drug information: experimental