Details of the Drug

General Information of Drug (ID: DMZKEIH)

Drug Name

PMID25259874C4

Synonyms

GTPL8384; BDBM50028698

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): 1

Molecular Weight (mw)

428.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H28N4O3S
IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethylsulfanyl)acetyl]amino]pentanoic acid
Canonical SMILES: C1=CC=C(C=C1)C(CSCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2=CC=CC=C2
InChI: InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
InChIKey: OVJFQPIFXZBDKN-IBGZPJMESA-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	Antagonist	[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.