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]
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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

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]

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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.