Depreotide trifluoroacetateProduct ingredient for Depreotide

Name
Depreotide trifluoroacetate
Drug Entry
Depreotide

Depreotide is an ingredient in the EMA-withdrawn product NeoSpect.

Accession Number
DBSALT002625
Structure
Thumb
Synonyms
Not Available
UNII
41103DW4UG
CAS Number
951756-09-5
Weight
Average: 1471.73
Monoisotopic: 1470.676368704
Chemical Formula
C67H97F3N16O14S2
InChI Key
ULBLQSNGKAZIES-KTABZWLNSA-N
InChI
InChI=1S/C65H96N16O12S2.C2HF3O2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68;3-2(4,5)1(6)7/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87);(H,6,7)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-;/m0./s1
IUPAC Name
(2S)-6-amino-N-[(1R)-1-{[(1S)-5-amino-1-(C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-2-{[(2S)-2-amino-3-{[2-({2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-6,9,12,15,18-pentahydroxy-8-[(4-hydroxyphenyl)methyl]-11-[(1H-indol-3-yl)methyl]-4-methyl-3-oxo-17-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),6,9,12,15-pentaen-2-yl]ethyl}sulfanyl)-1-hydroxyethylidene]amino}-1-hydroxypropylidene]amino}hexanimidic acid; trifluoroacetic acid
SMILES
OC(=O)C(F)(F)F.[H][C@](N)(CN=C(O)CSCC[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@]([H])(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CCCCN)C(O)=N
ChemSpider
32702233
Predicted Properties
PropertyValueSource
Water Solubility0.0156 mg/mLALOGPS
logP2ALOGPS
logP6.22ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.99ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area497.8 Å2ChemAxon
Rotatable Bond Count35ChemAxon
Refractivity377.43 m3·mol-1ChemAxon
Polarizability144.81 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon