Details of the Drug

General Information of Drug (ID: DM7PR5E)

Drug Name

Gal-B5

Synonyms

Gal-B5; CHEMBL506495

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

2041.6

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C101H169N23O21
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-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)N
InChI: InChI=1S/C101H169N23O21/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-41-84(129)108-49-32-28-39-74(92(136)114-72(88(107)132)36-25-29-46-102)116-93(137)73(37-26-30-47-103)115-94(138)75(38-27-31-48-104)117-100(144)82-40-33-50-124(82)86(131)59-111-91(135)76(51-61(2)3)118-95(139)77(52-62(4)5)119-97(141)79(54-66-42-44-68(127)45-43-66)113-85(130)58-110-89(133)64(8)112-99(143)81(60-125)122-98(142)80(56-83(106)128)120-96(140)78(53-63(6)7)121-101(145)87(65(9)126)123-90(134)70(105)55-67-57-109-71-35-24-23-34-69(67)71/h23-24,34-35,42-45,57,61-65,70,72-82,87,109,125-127H,10-22,25-33,36-41,46-56,58-60,102-105H2,1-9H3,(H2,106,128)(H2,107,132)(H,108,129)(H,110,133)(H,111,135)(H,112,143)(H,113,130)(H,114,136)(H,115,138)(H,116,137)(H,117,144)(H,118,139)(H,119,141)(H,120,140)(H,121,145)(H,122,142)(H,123,134)/t64-,65+,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,87-/m0/s1
InChIKey: CYRNKOJFIDMNMV-WCXAHCKYSA-N

Cross-matching ID

PubChem CID: 25180495
TTD ID: D0H9QA

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	[2]
Galanin receptor type 2 (GAL2-R)	TTBPW3J	GALR2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6107).
2	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.