薄mbesin dihydrochlorideProduct ingredient for薄mbesin

Show full entry for Bombesin
Name
薄mbesin dihydrochloride
Drug Entry
薄mbesin

薄mbesin is under investigation in clinical trial NCT01205321 (PET/CT Imaging for Radiation Dosimetry, Plasma Pharmacokinetics, Biodistribution, Safety and Tolerability and Diagnostic Performance of BAY86-7548 in Patients With Prostate Cancer and Healthy Volunteers).

See full entry for Bombesin
Accession Number
DBSALT002057
Structure
MOL SDF PDB SMILES InChI
Similar Structures
Synonyms
薄mbesin HCl/薄mbesin hydrochloride
UNII
7LN1X0A80V
CAS Number
33910-70-2
Weight
Average: 1692.79
Monoisotopic: 1690.7684194
Chemical Formula
C71H112Cl2N24O18S
InChI Key
VMJYQBARVAILCT-RDVJJKDBSA-N
InChI
InChI=1S/C71H110N24O18S.2ClH/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8;;/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79);2*1H/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-;;/m0../s1
IUPAC Name
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]pentanediamide dihydrochloride
SMILES
Cl.Cl.[H]N=C(N([H])[H])N([H])CCC[C@H](N([H])C(=O)[C@H](CCC(=O)N([H])[H])N([H])C(=O)[C@@H]1CCC(=O)N1[H])C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])CC(=O)N([H])[C@@H](CC(=O)N([H])[H])C(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])[C@@H](CC1=CN([H])C2=CC=CC=C12)C(=O)N([H])[C@@H](C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])CC(=O)N([H])[C@@H](CC1=CN([H])C=N1)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CCSC)C(=O)N([H])[H]
ChemSpider
34987271
Predicted Properties
Property Value Source
Water Solubility 0.0283 mg/mL ALOGPS
logP -0.3 ALOGPS
logP -9.7 Chemaxon
logS -4.8 ALOGPS
pKa (Strongest Acidic) 10.99 Chemaxon
pKa (Strongest Basic) 11.87 Chemaxon
Physiological Charge 1 Chemaxon
Hydrogen Acceptor Count 22 Chemaxon
Hydrogen Donor Count 23 Chemaxon
Polar Surface Area 686.13 Å2 Chemaxon
Rotatable Bond Count 51 Chemaxon
Refractivity 418.43 m3·mol-1 Chemaxon
Polarizability 166.6 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