Details of the Drug

General Information of Drug (ID: DMAK6H3)

Drug Name

A-74498

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Preclinical	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

841

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C44H56N8O9
IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]-methylamino]-4-oxobutanoic acid
Canonical SMILES: CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI: InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
InChIKey: KONMZUWCOVKBMG-ZYADHFCISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Obesity

ICD Disease Classification

5B81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

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References

1	Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.