Details of the Drug

General Information of Drug (ID: DM725FL)

Drug Name
PYY(22-36)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1889.2
Logarithm of the Partition Coefficient (xlogp) -5.7
Rotatable Bond Count (rotbonds) 61
Hydrogen Bond Donor Count (hbonddonor) 29
Hydrogen Bond Acceptor Count (hbondacc) 26
Chemical Identifiers
Formula
C84H137N29O21
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Canonical SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C84H137N29O21/c1-40(2)30-56(107-79(132)62(38-114)111-68(121)44(9)85)73(126)101-52(15-12-28-97-83(91)92)71(124)109-60(35-48-37-95-39-99-48)76(129)108-59(34-47-19-23-50(117)24-20-47)75(128)105-57(31-41(3)4)74(127)110-61(36-64(87)119)77(130)106-58(32-42(5)6)78(131)112-65(43(7)8)80(133)113-66(45(10)115)81(134)103-53(16-13-29-98-84(93)94)69(122)102-54(25-26-63(86)118)72(125)100-51(14-11-27-96-82(89)90)70(123)104-55(67(88)120)33-46-17-21-49(116)22-18-46/h17-24,37,39-45,51-62,65-66,114-117H,11-16,25-36,38,85H2,1-10H3,(H2,86,118)(H2,87,119)(H2,88,120)(H,95,99)(H,100,125)(H,101,126)(H,102,122)(H,103,134)(H,104,123)(H,105,128)(H,106,130)(H,107,132)(H,108,129)(H,109,124)(H,110,127)(H,111,121)(H,112,131)(H,113,133)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t44-,45+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1
InChIKey
YGRCUVJOPKKCTH-PGLCTWMWSA-N
Cross-matching ID
PubChem CID
91936050
ChEBI ID
CHEMBL238533
TTD ID
D0P9KP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuropeptide Y receptor type 1 (NPY1R) TTRK9JT NPY1R_HUMAN Inhibitor [1]
Neuropeptide Y receptor type 2 (NPY2R) TTJ6WK9 NPY2R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification of selective neuropeptide Y2 peptide agonists. Bioorg Med Chem Lett. 2007 Jan 15;17(2):538-41.