General Information of Drug (ID: DMCWVPU)

Drug Name
CBP-501
Synonyms
UNII-XH2662798I; 565434-85-7; XH2662798I; Cdc25C phosphatase (211-221); CBP501; CBP 501; SCHEMBL17101340; Z-3278; D-Arginine, 4-benzoyl-D-phenylalanyl-D-seryl-D-tryptophyl-D-seryl-2,3,4,5,6-pentafluoro-D-phenylalanyl-3-cyclohexyl-D-alanyl-D-arginyl-D- arginyl-D-arginyl-D-glutaminyl-D-arginyl-
Indication
Disease Entry ICD 11 Status REF
Mesothelioma 2C51.2 Phase 1/2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1929.1
Logarithm of the Partition Coefficient (xlogp) -3.7
Rotatable Bond Count (rotbonds) 63
Hydrogen Bond Donor Count (hbonddonor) 32
Hydrogen Bond Acceptor Count (hbondacc) 28
Chemical Identifiers
Formula
C86H122F5N29O17
IUPAC Name
(2R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-benzoylphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
Canonical SMILES
C1CCC(CC1)C[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H](CC2=C(C(=C(C(=C2F)F)F)F)F)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC5=CC=C(C=C5)C(=O)C6=CC=CC=C6)N
InChI
InChI=1S/C86H122F5N29O17/c87-64-49(65(88)67(90)68(91)66(64)89)39-60(118-80(135)62(42-122)120-77(132)59(38-47-40-109-51-19-8-7-18-48(47)51)117-79(134)61(41-121)119-70(125)50(92)36-44-25-27-46(28-26-44)69(124)45-16-5-2-6-17-45)78(133)116-58(37-43-14-3-1-4-15-43)76(131)113-54(22-11-33-106-84(98)99)72(127)110-52(20-9-31-104-82(94)95)71(126)111-53(21-10-32-105-83(96)97)73(128)114-56(29-30-63(93)123)75(130)112-55(23-12-34-107-85(100)101)74(129)115-57(81(136)137)24-13-35-108-86(102)103/h2,5-8,16-19,25-28,40,43,50,52-62,109,121-122H,1,3-4,9-15,20-24,29-39,41-42,92H2,(H2,93,123)(H,110,127)(H,111,126)(H,112,130)(H,113,131)(H,114,128)(H,115,129)(H,116,133)(H,117,134)(H,118,135)(H,119,125)(H,120,132)(H,136,137)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
InChIKey
DEZJGRPRBZSAKI-KMGSDFBDSA-N
Cross-matching ID
PubChem CID
16156006
CAS Number
565434-85-7
TTD ID
D02NNN
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAPK-activated protein kinase 2 (MAPKAPK2) TTMUG9D MAPK2_HUMAN Inhibitor [3]
Microtubule affinity regulating kinase 3 (MARK3) TT3DCYJ MARK3_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Mesothelioma
ICD Disease Classification 2C51.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Microtubule affinity regulating kinase 3 (MARK3) DTT MARK3 2.18E-06 0.13 0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00700336) Study of CBP501 + Pemetrexed + Cisplatin on MPM (Phase I/II). U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 National Cancer Institute Drug Dictionary (drug id 577812).