Denibulin hydrochlorideProduct ingredient for Denibulin
- Name
- Denibulin hydrochloride
- Drug Entry
- Denibulin
Denibulin is a novel small molecule Vascular Disrupting Agent under development by MediciNova for treatment of solid tumor cancers.
- Accession Number
- DBSALT002606
- Structure
Structure for Denibulin hydrochloride (DBSALT002606)
- Synonyms
- Denibulin HCl / Denibulin hydrochloride
- UNII
- 0U575HR16Q
- CAS Number
- 779356-64-8
- Weight
- Average: 421.9
Monoisotopic: 421.0975384 - Chemical Formula
- C18H20ClN5O3S
- InChI Key
- JUMSCXLBFWHCRA-PPHPATTJSA-N
- InChI
- InChI=1S/C18H19N5O3S.ClH/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2;/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25);1H/t10-;/m0./s1
- IUPAC Name
- methyl N-[5-({4-[(2S)-2-aminopropanamido]phenyl}sulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate hydrochloride
- SMILES
- Cl.COC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=C(NC(=O)[C@H](C)N)C=C1)=C2
- External Links
- ChemSpider
- 9836492
- ChEMBL
- CHEMBL2107329
- Predicted Properties
Property Value Source Water Solubility 0.00768 mg/mL ALOGPS logP 2.8 ALOGPS logP 2.72 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 9.6 Chemaxon pKa (Strongest Basic) 8.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 122.13 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 106.33 m3·mol-1 Chemaxon Polarizability 40.68 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon