Details of the Drug

General Information of Drug (ID: DMQN14X)

Drug Name

(D)Phe-Gln-Trp-Ala-Val-Gly-His-Leu-Leu-NH2

Synonyms

CHEMBL269024; (D)Phe-Gln-Trp-Ala-Val-Gly-His-Leu-Leu-NH2

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1069.3

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

31

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C53H76N14O10
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanediamide
Canonical SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)N
InChI: InChI=1S/C53H76N14O10/c1-28(2)19-39(46(56)70)64-51(75)40(20-29(3)4)65-52(76)42(23-34-25-57-27-60-34)62-44(69)26-59-53(77)45(30(5)6)67-47(71)31(7)61-50(74)41(22-33-24-58-37-16-12-11-15-35(33)37)66-49(73)38(17-18-43(55)68)63-48(72)36(54)21-32-13-9-8-10-14-32/h8-16,24-25,27-31,36,38-42,45,58H,17-23,26,54H2,1-7H3,(H2,55,68)(H2,56,70)(H,57,60)(H,59,77)(H,61,74)(H,62,69)(H,63,72)(H,64,75)(H,65,76)(H,66,73)(H,67,71)/t31-,36-,38-,39-,40-,41-,42-,45-/m0/s1
InChIKey: HLAREJIMNCKKSS-CENAJWRVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin-releasing peptide receptor (GRPR)	TTC1MVT	GRPR_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin-releasing peptide receptor (GRPR)	DTT	GRPR	6.26E-01	-0.29	-0.6

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and biological evaluation of bombesin constrained analogues. J Med Chem. 2000 Jun 15;43(12):2356-61.