Cilengitide hydrochlorideProduct ingredient for Cilengitide
- Name
- Cilengitide hydrochloride
- Drug Entry
- Cilengitide
Cilengitide has been used in trials studying the treatment of Sarcoma, Gliomas, Lymphoma, Leukemia, and Lung Cancer, among others.
- Accession Number
- DBSALT002100
- Structure
Structure for Cilengitide hydrochloride (DBSALT002100)
- Synonyms
- Cilengitide HCl
- UNII
- SW9AYG2XI2
- CAS Number
- 188969-00-8
- Weight
- Average: 625.12
Monoisotopic: 624.2786734 - Chemical Formula
- C27H41ClN8O7
- InChI Key
- JSBRBZVFFMRGCI-LOPTWHKWSA-N
- InChI
- InChI=1S/C27H40N8O7.ClH/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16;/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30);1H/t17-,18-,19+,22-;/m0./s1
- IUPAC Name
- 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid hydrochloride
- SMILES
- Cl.CC(C)[C@@H]1N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
- External Links
- ChemSpider
- 32701044
- Predicted Properties
Property Value Source Water Solubility 0.144 mg/mL ALOGPS logP -0.96 ALOGPS logP -3.7 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.59 Chemaxon pKa (Strongest Basic) 12.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 235.91 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 159.97 m3·mol-1 Chemaxon Polarizability 59.79 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon