Details of the Drug

General Information of Drug (ID: DM5G1RP)

Drug Name

PMID24793972C2

Synonyms

(1R,2R)-2-PCCA; GTPL7798; BDBM50065915; HY-100013A; CS-0022096; 1287205-42-8

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

455.6

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C30H37N3O
IUPAC Name: (1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
Canonical SMILES: CCCC1=CC=C(C=C1)C2=CC=C(C=C2)N(C[C@H]([C@@H](C)CC)N)C(=O)[C@@H]3C[C@H]3C4=CC=CC=N4
InChI: InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Striatum-specific G-protein coupled receptor (GPR88)	TTMRQY1	GPR88_HUMAN	Agonist	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis, pharmacological characterization, and structure-activity relationship studies of small molecular agonists for the orphan GPR88 receptor. ACS Chem Neurosci. 2014 Jul 16;5(7):576-87.