Brostallicin hydrochlorideProduct ingredient for Brostallicin
- Name
- Brostallicin hydrochloride
- Drug Entry
- Brostallicin
- Accession Number
- DBSALT002027
- Structure
Structure for Brostallicin hydrochloride (DBSALT002027)
- Synonyms
- Brostallicin HCl
- External IDs
- PNU 166196 / PNU-166196
- UNII
- 1DKC476797
- CAS Number
- 203258-38-2
- Weight
- Average: 760.05
Monoisotopic: 758.180353 - Chemical Formula
- C30H36BrClN12O5
- InChI Key
- IPKHXIAPPAKHTB-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H35BrN12O5.ClH/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33;/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35);1H
- IUPAC Name
- 4-(4-{4-[4-(2-bromoprop-2-enamido)-1-methyl-1H-pyrrole-2-amido]-1-methyl-1H-pyrrole-2-amido}-1-methyl-1H-pyrrole-2-amido)-N-{2-[(diaminomethylidene)amino]ethyl}-1-methyl-1H-pyrrole-2-carboxamide hydrochloride
- SMILES
- Cl.CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC(NC(=O)C(Br)=C)=CN4C)=CN3C)=CN2C)C=C1C(=O)NCCN=C(N)N
- External Links
- ChemSpider
- 5293604
- ChEMBL
- CHEMBL537929
- Predicted Properties
Property Value Source Water Solubility 0.0923 mg/mL ALOGPS logP 2.49 ALOGPS logP 0.44 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.1 Chemaxon pKa (Strongest Basic) 11.46 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 229.62 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 190.26 m3·mol-1 Chemaxon Polarizability 70.74 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon