Details of the Drug

General Information of Drug (ID: DMBWO5T)

• Drug Name: ODT-8
• Synonyms: H-c(Cys3-Phe6-Phe7-DTrp8-Lys9-Thr10-Phe11-Cys14)-OH; CHEMBL266477; BDBM50136824; (4R,7S,10S,13S,16R,19S,22S,25R)-16-((1H-indol-3-yl)methyl)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-((R)-1-hydroxyethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosane-4-carboxylic acid
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1079.3
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C54H66N10O10S2
  IUPAC Name: (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
  Canonical SMILES: C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)CC6=CC=CC=C6)O
  InChI: InChI=1S/C54H66N10O10S2/c1-32(65)46-53(72)62-43(27-35-19-9-4-10-20-35)51(70)63-45(54(73)74)31-76-75-30-38(56)47(66)59-41(25-33-15-5-2-6-16-33)49(68)60-42(26-34-17-7-3-8-18-34)50(69)61-44(28-36-29-57-39-22-12-11-21-37(36)39)52(71)58-40(48(67)64-46)23-13-14-24-55/h2-12,15-22,29,32,38,40-46,57,65H,13-14,23-28,30-31,55-56H2,1H3,(H,58,71)(H,59,66)(H,60,68)(H,61,69)(H,62,72)(H,63,70)(H,64,67)(H,73,74)/t32-,38+,40+,41+,42+,43+,44-,45+,46+/m1/s1
  InChIKey: PJRZZHKHLDKTKL-OCZUONHDSA-N
• Cross-matching ID:
  PubChem CID: 11251755
  TTD ID: D06JFI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Somatostatin receptor type 1 (SSTR1)	TTIND6G	SSR1_HUMAN	Inhibitor	[1]
Somatostatin receptor type 2 (SSTR2)	TTZ6T9E	SSR2_HUMAN	Inhibitor	[1]
Somatostatin receptor type 3 (SSTR3)	TTJX3UE	SSR3_HUMAN	Inhibitor	[1]
Somatostatin receptor type 4 (SSTR4)	TTAE1BR	SSR4_HUMAN	Inhibitor	[1]
Somatostatin receptor type 5 (SSTR5)	TT2BC4G	SSR5_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Somatostatin receptor type 2 (SSTR2)	DTT	SSTR2	9.79E-07	-0.38	-0.65
Somatostatin receptor type 3 (SSTR3)	DTT	SSTR3	2.40E-04	-0.09	-0.56
Somatostatin receptor type 1 (SSTR1)	DTT	SSTR1	2.39E-14	-0.6	-0.83
Somatostatin receptor type 4 (SSTR4)	DTT	SSTR4	1.12E-02	-0.07	-0.32
Somatostatin receptor type 5 (SSTR5)	DTT	SSTR5	2.74E-01	-0.04	-0.26

References

• [1] Somatostatin receptor 1 selective analogues: 3. Dicyclic peptides. J Med Chem. 2005 Jan 27;48(2):515-22.