Details of the Drug

General Information of Drug (ID: DM3EZ9Q)

Drug Name
PMID12723954C21b
Synonyms GTPL630
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): 0 Molecular Weight (mw) 476
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H26ClN5O2
IUPAC Name
(2R)-2-[(4-chloroanilino)carbamoylamino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
Canonical SMILES
C1=CC=C(C=C1)CCNC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)NNC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H26ClN5O2/c27-20-10-12-21(13-11-20)31-32-26(34)30-24(16-19-17-29-23-9-5-4-8-22(19)23)25(33)28-15-14-18-6-2-1-3-7-18/h1-13,17,24,29,31H,14-16H2,(H,28,33)(H2,30,32,34)/t24-/m1/s1
InChIKey
SLTBMTIRYMGWLX-XMMPIXPASA-N
Cross-matching ID
PubChem CID
10254379
TTD ID
D03JFB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bombesin receptor (BS) TTHYDUM NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design of selective peptidomimetic agonists for the human orphan receptor BRS-3. J Med Chem. 2003 May 8;46(10):1918-30.