CTCE-9908

Search structure
Synonyms:
Status: Phase 2
Entry Type: Protein
Molecule Category: UNKNOWN
UNII: NF0BX95A31

Structure
InChI Key VUYRSKROGTWHDC-HZGLMRDYSA-N
Smile CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChI
InChI=1S/C86H147N27O23/c1-45(2)35-58(104-81(133)64(43-116)110-83(135)68(47(5)6)112-66(120)39-99-71(123)53(89)17-9-12-30-87)75(127)108-62(41-114)79(131)106-60(37-49-22-26-51(118)27-23-49)77(129)102-56(20-15-33-97-85(92)93)73(125)96-32-14-11-19-55(70(91)122)101-74(126)57(21-16-34-98-86(94)95)103-78(130)61(38-50-24-28-52(119)29-25-50)107-80(132)63(42-115)109-76(128)59(36-46(3)4)105-82(134)65(44-117)111-84(136)69(48(7)8)113-67(121)40-100-72(124)54(90)18-10-13-31-88/h22-29,45-48,53-65,68-69,114-119H,9-21,30-44,87-90H2,1-8H3,(H2,91,122)(H,96,125)(H,99,123)(H,100,124)(H,101,126)(H,102,129)(H,103,130)(H,104,133)(H,105,134)(H,106,131)(H,107,132)(H,108,127)(H,109,128)(H,110,135)(H,111,136)(H,112,120)(H,113,121)(H4,92,93,97)(H4,94,95,98)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C86H147N27O23
Molecular Weight 1927.29
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST C-X-C chemokine receptor type 4 antagonist PubMed Other

Cross References

Resources Reference
ChEMBL CHEMBL3544949
FDA SRS NF0BX95A31
PubChem 16186350
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