Brilacidin tetrahydrochlorideProduct ingredient for Brilacidin
- Name
- Brilacidin tetrahydrochloride
- Drug Entry
- Brilacidin
Brilacidin is under investigation for the supportive care of Mucositis, Stomatitis, Mouth Diseases, and Head and Neck Neoplasms.
- Accession Number
- DBSALT002930
- Structure
Structure for Brilacidin tetrahydrochloride (DBSALT002930)
- Synonyms
- Brilacidin tetrahydrochloride
- External IDs
- PMX 30063 / PMX-30063 / PMX30063
- UNII
- CM3HYX69SK
- CAS Number
- 1224095-99-1
- Weight
- Average: 1082.75
Monoisotopic: 1080.3009053 - Chemical Formula
- C40H54Cl4F6N14O6
- InChI Key
- QTHBCQCKYVOFDR-PIJQHSLXSA-N
- InChI
- InChI=1S/C40H50F6N14O6.4ClH/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50;;;;/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54);4*1H/t23-,24-;;;;/m1..../s1
- IUPAC Name
- N4,N6-bis[3-(5-carbamimidamidopentanamido)-2-[(3R)-pyrrolidin-3-yloxy]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide tetrahydrochloride
- SMILES
- Cl.Cl.Cl.Cl.NC(=N)NCCCCC(=O)NC1=CC(=CC(NC(=O)C2=CC(=NC=N2)C(=O)NC2=C(O[C@@H]3CCNC3)C(NC(=O)CCCCNC(N)=N)=CC(=C2)C(F)(F)F)=C1O[C@@H]1CCNC1)C(F)(F)F
- External Links
- ChemSpider
- 28651808
- ChEMBL
- CHEMBL2219420
- Predicted Properties
Property Value Source Water Solubility 0.0158 mg/mL ALOGPS logP 1.67 ALOGPS logP 0.69 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 12.29 Chemaxon pKa (Strongest Basic) 11.94 Chemaxon Physiological Charge 4 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 12 Chemaxon Polar Surface Area 308.5 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 254.49 m3·mol-1 Chemaxon Polarizability 91.03 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon