Details of the Drug

General Information of Drug (ID: DM2FDJN)

Drug Name

PMID23788657C1754-31

Synonyms

GTPL6263; BDBM50097999

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

721.9

Logarithm of the Partition Coefficient (xlogp)

7.7

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C43H55N5O5
IUPAC Name: (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[[(6S)-2,3-dioxo-6-propan-2-ylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
Canonical SMILES: CC(C)[C@H]1CNC(=O)C(=O)N1C[C@@H]2CCCN2C[C@@H](CC3=CC4=CC=CC=C4C=C3)N5C[C@H](N(C(=O)C5=O)CC6CCCCC6)CC7=CC=C(C=C7)O
InChI: InChI=1S/C43H55N5O5/c1-29(2)39-24-44-40(50)41(51)48(39)27-35-13-8-20-45(35)26-36(23-32-14-17-33-11-6-7-12-34(33)21-32)47-28-37(22-30-15-18-38(49)19-16-30)46(42(52)43(47)53)25-31-9-4-3-5-10-31/h6-7,11-12,14-19,21,29,31,35-37,39,49H,3-5,8-10,13,20,22-28H2,1-2H3,(H,44,50)/t35-,36+,37+,39+/m0/s1
InChIKey: RWNPDBWKKCTTOI-WIQNKZILSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Selective agonists and antagonists of formylpeptide receptors: duplex flow cytometry and mixture-based positional scanning libraries. Mol Pharmacol. 2013 Sep;84(3):314-24.