Details of the Drug

General Information of Drug (ID: DMTCGLY)

Drug Name
PMID25259874C21
Synonyms GTPL8381; BDBM50028696
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 448.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H28N6O3
IUPAC Name
(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
Canonical SMILES
CC1=C(N=C(N1)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1
InChIKey
RFBOIZXPIAOMAX-SFHVURJKSA-N
Cross-matching ID
PubChem CID
91827354
ChEBI ID
CHEMBL3342689
TTD ID
D01OIJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C3a anaphylatoxin chemotactic receptor (C3AR1) TTI6B3F C3AR_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Potent heterocyclic ligands for human complement c3a receptor. J Med Chem. 2014 Oct 23;57(20):8459-70.