Details of the Drug

General Information of Drug (ID: DML8S7J)

Drug Name

H-D-Phe-c[Cys-Ala-D-Trp-Lys-Thr-Cys]-Thr-NH2

Synonyms

CHEMBL376703; H-D-Phe-c[Cys-Ala-D-Trp-Lys-Thr-Cys]-Thr-NH2

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

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

956.1

Logarithm of the Partition Coefficient (xlogp)

-1

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C43H61N11O10S2
IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)[C@@H](C)O)CCCCN)CC3=CNC4=CC=CC=C43
InChI: InChI=1S/C43H61N11O10S2/c1-22-37(58)50-31(18-26-19-47-29-14-8-7-13-27(26)29)40(61)49-30(15-9-10-16-44)39(60)54-35(24(3)56)43(64)52-33(42(63)53-34(23(2)55)36(46)57)21-66-65-20-32(41(62)48-22)51-38(59)28(45)17-25-11-5-4-6-12-25/h4-8,11-14,19,22-24,28,30-35,47,55-56H,9-10,15-18,20-21,44-45H2,1-3H3,(H2,46,57)(H,48,62)(H,49,61)(H,50,58)(H,51,59)(H,52,64)(H,53,63)(H,54,60)/t22-,23+,24+,28+,30-,31+,32-,33-,34-,35-/m0/s1
InChIKey: DNIBTKHTGSPUNA-RHSAGAAYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Somatostatin receptor type 2 (SSTR2)	TTZ6T9E	SSR2_HUMAN	Inhibitor	[1]
Somatostatin receptor type 3 (SSTR3)	TTJX3UE	SSR3_HUMAN	Inhibitor	[1]
Somatostatin receptor type 5 (SSTR5)	TT2BC4G	SSR5_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
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 5 (SSTR5)	DTT	SSTR5	2.74E-01	-0.04	-0.26

Molecular Expression Atlas (MEA)

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References

1	Novel sst2-selective somatostatin agonists. Three-dimensional consensus structure by NMR. J Med Chem. 2006 Jul 27;49(15):4487-96.