Details of the Drug

General Information of Drug (ID: DM6EAHF)

Drug Name

[N40,Pro1,Tyr4,Nle 14]BB

Indication

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

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1838.1

Logarithm of the Partition Coefficient (xlogp)

-5.4

Rotatable Bond Count (rotbonds)

62

Hydrogen Bond Donor Count (hbonddonor)

27

Hydrogen Bond Acceptor Count (hbondacc)

25

Chemical Identifiers

Formula: C84H132N28O19
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxoheptan-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]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[1-[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
Canonical SMILES: CCCCC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C5CCCN5C(=O)C(CNCCN)CNCCN
InChI: InChI=1S/C84H132N28O19/c1-7-8-9-16-55(71(90)119)104-78(126)59(33-45(2)3)108-79(127)62(36-51-41-95-44-100-51)102-69(118)43-99-82(130)70(46(4)5)111-72(120)47(6)101-77(125)61(35-49-40-97-54-15-11-10-14-53(49)54)110-76(124)57(23-25-65(87)114)106-80(128)63(37-67(89)116)103-68(117)42-98-73(121)60(34-48-19-21-52(113)22-20-48)109-74(122)56(17-12-29-96-84(91)92)105-75(123)58(24-26-66(88)115)107-81(129)64-18-13-32-112(64)83(131)50(38-93-30-27-85)39-94-31-28-86/h10-11,14-15,19-22,40-41,44-47,50,55-64,70,93-94,97,113H,7-9,12-13,16-18,23-39,42-43,85-86H2,1-6H3,(H2,87,114)(H2,88,115)(H2,89,116)(H2,90,119)(H,95,100)(H,98,121)(H,99,130)(H,101,125)(H,102,118)(H,103,117)(H,104,126)(H,105,123)(H,106,128)(H,107,129)(H,108,127)(H,109,122)(H,110,124)(H,111,120)(H4,91,92,96)/t47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64?,70-/m0/s1
InChIKey: KQHZZRQJOXXKSD-LJBQZBCTSA-N

Cross-matching ID

PubChem CID: 91933168
TTD ID: D01VUY

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Potent bombesin-like peptides for GRP-receptor targeting of tumors with 99mTc: a preclinical study. J Med Chem. 2005 Jan 13;48(1):100-10.