Details of the Drug

General Information of Drug (ID: DMIG98L)

Drug Name

RC-3095

Synonyms

Rc-3095; D-Tpi-Gln-Trp-Ala-Val-Gly-His-Leu-Y(CH2-NH)-Leu-NH2 trifluoroacetate salt; GTPL6183; [D-Tpi6, Leu13 psi(CH2NH)-Leu14]bombesin-(6-14); (D-Tpi6, Leu13psi(CH2-NH)-Leu14)bombesin (6-14)

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1106.3

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

30

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C56H79N15O9
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-methylpentan-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-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]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)CN[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]4CC5=C(CN4)NC6=CC=CC=C56
InChI: InChI=1S/C56H79N15O9/c1-29(2)18-35(25-61-42(50(58)74)19-30(3)4)66-55(79)45(21-34-24-59-28-64-34)68-48(73)27-63-56(80)49(31(5)6)71-51(75)32(7)65-54(78)44(20-33-23-60-39-14-10-8-12-36(33)39)70-52(76)41(16-17-47(57)72)69-53(77)43-22-38-37-13-9-11-15-40(37)67-46(38)26-62-43/h8-15,23-24,28-32,35,41-45,49,60-62,67H,16-22,25-27H2,1-7H3,(H2,57,72)(H2,58,74)(H,59,64)(H,63,80)(H,65,78)(H,66,79)(H,68,73)(H,69,77)(H,70,76)(H,71,75)/t32-,35-,41-,42-,43+,44-,45-,49-/m0/s1
InChIKey: IUYCRRDHLJIJBB-QAGBKCHLSA-N

Cross-matching ID

PubChem CID: 11948463
TTD ID: D0AC8W

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

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

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6183).
2	Lipid modification of GRN163, an N3'-->P5' thio-phosphoramidate oligonucleotide, enhances the potency of telomerase inhibition. Oncogene. 2005 Aug 4;24(33):5262-8.