Metabolite Acalabrutinib M5 Metabolite (ACP-5530)
- Name
- Acalabrutinib M5 Metabolite (ACP-5530)
- Description
- Not Available
- Structure
Structure for Acalabrutinib M5 Metabolite (ACP-5530)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 772.84
Monoisotopic: 772.275129462 - Chemical Formula
- C36H40N10O8S
- InChI Key
- BICAVMMDZAAEGI-HUHSYRSUSA-N
- InChI
- InChI=1S/C36H40N10O8S/c1-20(55-19-24(35(52)41-18-29(49)50)42-27(47)12-11-23(37)36(53)54)17-28(48)45-15-4-5-25(45)33-44-30(31-32(38)40-14-16-46(31)33)21-7-9-22(10-8-21)34(51)43-26-6-2-3-13-39-26/h2-3,6-10,13-14,16-17,23-25H,4-5,11-12,15,18-19,37H2,1H3,(H2,38,40)(H,41,52)(H,42,47)(H,49,50)(H,53,54)(H,39,43,51)/b20-17-/t23-,24-,25-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-2-{[(2Z)-4-[(2S)-2-(8-amino-1-{4-[(pyridin-2-yl)carbamoyl]phenyl}imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-oxobut-2-en-2-yl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
- SMILES
- C\C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=C\C(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 257.91812 predictedDeepCCS 1.0 (2019) [M+H]+ 259.64185 predictedDeepCCS 1.0 (2019) [M+Na]+ 265.89804 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0195 mg/mL ALOGPS logP -0.44 ALOGPS logP -4.3 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 1.77 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 277.33 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 205.17 m3·mol-1 Chemaxon Polarizability 79.93 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