Details of the Drug

General Information of Drug (ID: DMHW2DU)

Drug Name

Hoo-Phe-Orn-Pro-hle-Pff-Phe-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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

955.1

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C49H63FN10O9
IUPAC Name: (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
Canonical SMILES: CC(C)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CC(=O)NC(=O)N5
InChI: InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40-/m0/s1
InChIKey: HXKFHHNEFCZKPG-VEKZNEBUSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor 4 (MC4R)	TTD0CIQ	MC4R_HUMAN	Inhibitor	[1]
Substance-K receptor (TACR2)	TTYO0A3	NK2R_HUMAN	Inhibitor	[1]
Vasopressin V1a receptor (V1AR)	TT4TFGN	V1AR_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
Substance-K receptor (TACR2)	DTT	TACR2	6.83E-01	-2.22E-03	-0.01

Molecular Expression Atlas (MEA)

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References

1	Peptidomimetic C5a receptor antagonists with hydrophobic substitutions at the C-terminus: increased receptor specificity and in vivo activity. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5088-92.