Metabolite BMT-334616

Name
BMT-334616
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 603.607
Monoisotopic: 603.24805488
Chemical Formula
C26H32N8O9
InChI Key
KNHARZSEGDASTA-FIBGUPNXSA-N
InChI
InChI=1S/C26H32N8O9/c1-27-24(39)16-14(29-13-6-4-5-12(20(13)42-3)22-28-10-33(2)32-22)9-15(30-23(38)11-7-8-11)34(31-16)25-19(37)17(35)18(36)21(43-25)26(40)41/h4-6,9-11,17-19,21,25,29,31,35-37H,7-8H2,1-3H3,(H,27,39)(H,30,38)(H,40,41)/i1D3
IUPAC Name
6-(6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-3-[(2H3)methylcarbamoyl]-1,2-dihydropyridazin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[2H]C([2H])([2H])NC(=O)C1=C(NC2=CC=CC(C3=NN(C)C=N3)=C2OC)C=C(NC(=O)C2CC2)N(N1)C1OC(C(O)C(O)C1O)C(O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.376 mg/mLALOGPS
logP-0.55ALOGPS
logP-2.7Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.25Chemaxon
pKa (Strongest Basic)1.05Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area232.66 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity192.4 m3·mol-1Chemaxon
Polarizability60.7 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon