Basic information
- CAS
1341207-62-2- Standard SMILES
CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1- InChIKey
OSUJVKAXNLHVRB-HUMWUIFSSA-N- Molecular formula
- C60H80N14O14
- Average molar mass
- 1,221.4 g/mol
- Monoisotopic mass
- 1,220.59784328
Names & identifiers
- Preferred name
- Boclatixafortide
- IUPAC
- 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
- English name
- Pentixafor
- Molecular formula
- C60H80N14O14
- Molecular weight
- 1221.36
Names & synonyms
Pentixafor1341207-62-2CPCR4-2TOZ93UY3AXBOCLATIXAFORTIDERefChem:199950UNII-TOZ93UY3AX2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid(68GA)PENTIXAFOR2,2',2''-(10-(2-((4-((3-((2R,5S,8S,14R)-5-(3-Guanidinopropyl)-14-(4-hydroxybenzyl)-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)propyl)carbamoyl)benzyl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic AcidPentixafor(CPCR4-2)?orb2278210
Show more names
Pentixafor（CPCR4-2）1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[[[4-[[[3-[(2R,5S,8S,14R)-5-[3-[(aminoiminomethyl)amino]propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(2-naphthalenylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadec-2-yl]propyl]amino]carbonyl]phenyl]methyl]amino]-2-oxoethyl]...
Properties
Computed structural properties
- XLogP
- -6.3
- Topological polar surface area
- 404 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 23
- Heavy atoms
- 88
- Formal charge
- 0
- Complexity
- 2,330
Physicochemical properties
- form
- Solid
- color
- White to off-white
- InChIKey
- OSUJVKAXNLHVRB-HUMWUIFSSA-N
- FDA UNII
- 93 UY3AX · TOZ93UY3AX
Chemistry & industry
Applications
UsesPentixafor is a PET imaging agent used in the analysis of CXCR4 receptors in cancer.
Suppliers22 total
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
中科华药(江苏)生物科技有限公司18020125070 · [email protected]
InvivoChem中国13549236410 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
康明永瑞生物科技（苏州）有限公司17751201929; 17751201929 · [email protected]
杭州专肽生物技术有限公司17342063383 · [email protected]
杭州贝普泰生物医药有限公司0571-85350119 13305819357 · [email protected]
杭州固拓生物科技有限公司0571-88211921 17357109671 · [email protected]
风咏生物（AbMole）021-10000000 13000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
江苏淳辉医疗科技有限公司13913819195 · [email protected]
上海超岚化工科技中心QQ：65489617 13301690235 · [email protected]
Related reactions
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Compound notes
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