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]
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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

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]

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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.