Details of the Drug

General Information of Drug (ID: DM48QTG)

Drug Name

Trp-Ile-Ile-Asp-Leu-Hisc(Cys-Ser-Val-Tyr-Phe-Cys)

Synonyms

CHEMBL408141

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1496.8

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

31

Hydrogen Bond Donor Count (hbonddonor)

18

Hydrogen Bond Acceptor Count (hbondacc)

21

Chemical Identifiers

Formula: C71H97N15O17S2
IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(4S,7S,10R,13S,16S,19R)-19-amino-7-benzyl-16-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)CO)N
InChI: InChI=1S/C71H97N15O17S2/c1-9-38(7)58(69(100)81-53(71(102)103)27-42-30-74-47-19-15-14-18-45(42)47)86-70(101)59(39(8)10-2)85-65(96)52(29-56(89)90)79-61(92)48(24-36(3)4)76-64(95)51(28-43-31-73-35-75-43)78-67(98)55-34-105-104-33-46(72)60(91)82-54(32-87)66(97)84-57(37(5)6)68(99)80-50(26-41-20-22-44(88)23-21-41)62(93)77-49(63(94)83-55)25-40-16-12-11-13-17-40/h11-23,30-31,35-39,46,48-55,57-59,74,87-88H,9-10,24-29,32-34,72H2,1-8H3,(H,73,75)(H,76,95)(H,77,93)(H,78,98)(H,79,92)(H,80,99)(H,81,100)(H,82,91)(H,83,94)(H,84,97)(H,85,96)(H,86,101)(H,89,90)(H,102,103)/t38-,39-,46-,48-,49-,50+,51-,52-,53-,54-,55+,57-,58-,59-/m0/s1
InChIKey: NFALCSTYLUFIHX-TWAFHRHTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
Endothelin A receptor (EDNRA)	DTT	EDNRA	3.19E-05	-2.69	-1.71

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Structure-activity relationships in a series of monocyclic endothelin analogues, Bioorg. Med. Chem. Lett. 4(4):567-572 (1994).