Tallimustine hydrochlorideProduct ingredient for Tallimustine
- Name
- Tallimustine hydrochloride
- Drug Entry
- Tallimustine
Tallimustine, a benzoyl mustard derivative of distamycin A, is an alkylating agent that binds to the minor groove of DNA.1,2 It's association with severe myelotoxicity lead to the end of its development in favour of α-halogenoacrylamide derivatives such as brostallicin, which have a favourable cytotoxicity/myelotoxicity ratio.2,3 Newer generations of DNA minor groove binding agents can more specifically recognize base pair sequences.5
- Accession Number
- DBSALT002880
- Structure
Structure for Tallimustine hydrochloride (DBSALT002880)
- Synonyms
- Tallimustine HCl
- External IDs
- FCE 24517 / FCE-24517 / FCE24517
- UNII
- JWV8AC9E4V
- CAS Number
- 118438-45-2
- Weight
- Average: 734.08
Monoisotopic: 732.2221329 - Chemical Formula
- C32H39Cl3N10O4
- InChI Key
- BLSOATWWAGIRGE-UHFFFAOYSA-N
- InChI
- InChI=1S/C32H38Cl2N10O4.ClH/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34;/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47);1H
- IUPAC Name
- 4-{4-[bis(2-chloroethyl)amino]benzamido}-N-[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-1-methyl-1H-pyrrole-2-carboxamide hydrochloride
- SMILES
- Cl.CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC=C(C=C4)N(CCCl)CCCl)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N
- External Links
- ChemSpider
- 5293318
- ChEMBL
- CHEMBL545612
- Predicted Properties
Property Value Source Water Solubility 0.0543 mg/mL ALOGPS logP 2.6 ALOGPS logP 2.41 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 15.03 Chemaxon pKa (Strongest Basic) 12.56 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 184.3 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 203.55 m3·mol-1 Chemaxon Polarizability 76.45 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