Details of the Drug

General Information of Drug (ID: DMAVPXL)

Drug Name

Ac-YCit[CEHdFRWC]-NH2

Synonyms

CHEMBL412494; Ac-YCit[CEHdFRWC]-NH2

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)

1339.5

Logarithm of the Partition Coefficient (xlogp)

-1.7

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

18

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C60H78N18O14S2
IUPAC Name: 3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
Canonical SMILES: CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=O)N)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N
InChI: InChI=1S/C60H78N18O14S2/c1-32(79)70-43(24-34-15-17-37(80)18-16-34)54(87)71-41(14-8-22-67-60(64)92)52(85)78-48-30-94-93-29-47(50(61)83)77-56(89)45(25-35-27-68-39-12-6-5-11-38(35)39)75-51(84)40(13-7-21-66-59(62)63)72-55(88)44(23-33-9-3-2-4-10-33)74-57(90)46(26-36-28-65-31-69-36)76-53(86)42(73-58(48)91)19-20-49(81)82/h2-6,9-12,15-18,27-28,31,40-48,68,80H,7-8,13-14,19-26,29-30H2,1H3,(H2,61,83)(H,65,69)(H,70,79)(H,71,87)(H,72,88)(H,73,91)(H,74,90)(H,75,84)(H,76,86)(H,77,89)(H,78,85)(H,81,82)(H4,62,63,66)(H3,64,67,92)/t40-,41-,42+,43-,44-,45+,46-,47+,48+/m0/s1
InChIKey: OODHJMPCOPKKSM-XVRHLUALSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor 1 (MC1R)	TT0MV2T	MSHR_HUMAN	Inhibitor	[1]
Melanocortin receptor 3 (MC3R)	TTNI91K	MC3R_HUMAN	Inhibitor	[1]
Melanocortin receptor 4 (MC4R)	TTD0CIQ	MC4R_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
Melanocortin receptor 4 (MC4R)	DTT	MC4R	5.64E-01	-0.04	-0.18

Molecular Expression Atlas (MEA)

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References

1	Discovery of a beta-MSH-derived MC-4R selective agonist. J Med Chem. 2005 May 5;48(9):3095-8.