Details of the Drug

General Information of Drug (ID: DMYFCB0)

Drug Name

Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Thr12]SRIF

Synonyms

CHEMBL437905; Des-AA1,2,5-[D-Nal8,IAmp9,(NalphaMe)Thr12]SRIF

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1510.8

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

16

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C77H99N13O15S2
IUPAC Name: (4R,7S,10R,13S,16R,19S,22S,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-11-methyl-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
Canonical SMILES: C[C@H]([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)N[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)CC2=CC=C(C=C2)CNC(C)C)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)O)CO)[C@@H](C)O)C)CC7=CC=CC=C7)O
InChI: InChI=1S/C77H99N13O15S2/c1-45(2)80-41-52-30-28-51(29-31-52)38-60-72(99)89-65(46(3)92)74(101)86-62(39-50-23-13-8-14-24-50)76(103)90(5)66(47(4)93)75(102)87-63(42-91)73(100)88-64(77(104)105)44-107-106-43-56(79)67(94)81-57(27-17-18-34-78)68(95)82-58(36-48-19-9-6-10-20-48)69(96)83-59(37-49-21-11-7-12-22-49)70(97)85-61(71(98)84-60)40-53-32-33-54-25-15-16-26-55(54)35-53/h6-16,19-26,28-33,35,45-47,56-66,80,91-93H,17-18,27,34,36-44,78-79H2,1-5H3,(H,81,94)(H,82,95)(H,83,96)(H,84,98)(H,85,97)(H,86,101)(H,87,102)(H,88,100)(H,89,99)(H,104,105)/t46-,47-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65-,66-/m1/s1
InChIKey: NJKZOMFLMSOAAY-PCKPOTSRSA-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 1 (SSTR1)	TTIND6G	SSR1_HUMAN	Inhibitor	[1]
Somatostatin receptor type 4 (SSTR4)	TTAE1BR	SSR4_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 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

Molecular Expression Atlas (MEA)

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References

1	Somatostatin receptor 1 selective analogues: 2. N(alpha)-Methylated scan. J Med Chem. 2005 Jan 27;48(2):507-14.