General Information of Drug (ID: DMUD0LA)

Drug Name
[Sar1Ala]GAL-B2
Synonyms CHEMBL578910; [Sar1Ala]GAL-B2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 2112.6
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 77
Hydrogen Bond Donor Count (hbonddonor) 26
Hydrogen Bond Acceptor Count (hbondacc) 26
Chemical Identifiers
Formula
C104H174N24O22
IUPAC Name
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanediamide
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C)N
InChI
InChI=1S/C104H174N24O22/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-42-86(133)111-50-33-29-40-75(94(140)117-73(90(110)136)37-26-30-47-105)119-95(141)74(38-27-31-48-106)118-96(142)76(39-28-32-49-107)120-103(149)84-41-34-51-128(84)88(135)60-114-93(139)77(52-62(2)3)122-97(143)78(53-63(4)5)123-99(145)80(55-68-43-45-70(131)46-44-68)116-87(134)59-113-92(138)66(9)115-102(148)83(61-129)126-100(146)82(57-85(109)132)124-98(144)79(54-64(6)7)125-104(150)89(67(10)130)127-101(147)81(121-91(137)65(8)108)56-69-58-112-72-36-25-24-35-71(69)72/h24-25,35-36,43-46,58,62-67,73-84,89,112,129-131H,11-23,26-34,37-42,47-57,59-61,105-108H2,1-10H3,(H2,109,132)(H2,110,136)(H,111,133)(H,113,138)(H,114,139)(H,115,148)(H,116,134)(H,117,140)(H,118,142)(H,119,141)(H,120,149)(H,121,137)(H,122,143)(H,123,145)(H,124,144)(H,125,150)(H,126,146)(H,127,147)/t65-,66-,67+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
InChIKey
SYZGVJVRSWLTDO-ZYVMWFDRSA-N
Cross-matching ID
PubChem CID
45104655
TTD ID
D07NOJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Galanin receptor type 1 (GAL1-R) TTX3HNZ GALR1_HUMAN Inhibitor [1]
Galanin receptor type 2 (GAL2-R) TTBPW3J GALR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Engineering galanin analogues that discriminate between GalR1 and GalR2 receptor subtypes and exhibit anticonvulsant activity following systemic de... J Med Chem. 2010 Feb 25;53(4):1871-5.