Details of the Drug

General Information of Drug (ID: DMZGFE8)

Drug Name

PTR-3046

Synonyms

CHEMBL439096

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): 4

Molecular Weight (mw)

1100.3

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C59H77N11O10
IUPAC Name: (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide
Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2CCCC(=O)NCCN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O)CC6=CC=CC=C6)O
InChI: InChI=1S/C59H77N11O10/c1-36(2)51-59(80)70(49(33-39-17-8-5-9-18-39)58(79)69-52(37(3)71)53(61)74)30-14-22-50(73)63-29-28-62-46(31-38-15-6-4-7-16-38)55(76)66-47(32-40-23-25-42(72)26-24-40)56(77)67-48(34-41-35-64-44-20-11-10-19-43(41)44)57(78)65-45(54(75)68-51)21-12-13-27-60/h4-11,15-20,23-26,35-37,45-49,51-52,62,64,71-72H,12-14,21-22,27-34,60H2,1-3H3,(H2,61,74)(H,63,73)(H,65,78)(H,66,76)(H,67,77)(H,68,75)(H,69,79)/t37-,45+,46+,47+,48+,49+,51+,52+/m1/s1
InChIKey: LRUHWPFUOBQIRY-ANYMKNSJSA-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 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 5 (SSTR5)	DTT	SSTR5	2.74E-01	-0.04	-0.26

Molecular Expression Atlas (MEA)

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References

1	Highly potent 4-amino-indolo[2,3-c]azepin-3-one-containing somatostatin mimetics with a range of sst receptor selectivities. J Med Chem. 2009 Jan 8;52(1):95-104.