Details of the Drug

General Information of Drug (ID: DMYM91S)

Drug Name

Arg-Pro-Lys-Pro-Ala-Ser-Phe-Phe-Gly-Leu-Met-NH2

Synonyms

CHEMBL413827; Arg-Pro-Lys-Pro-Ala-Ser-Phe-Phe-Gly-Leu-Met-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)

1249.5

Logarithm of the Partition Coefficient (xlogp)

-1

Rotatable Bond Count (rotbonds)

37

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C59H92N16O12S
IUPAC Name: (2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
Canonical SMILES: C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
InChI: InChI=1S/C59H92N16O12S/c1-35(2)30-42(52(81)69-40(49(62)78)24-29-88-4)68-48(77)33-66-51(80)43(31-37-16-7-5-8-17-37)71-53(82)44(32-38-18-9-6-10-19-38)72-54(83)45(34-76)73-50(79)36(3)67-55(84)46-22-15-28-75(46)58(87)41(21-11-12-25-60)70-56(85)47-23-14-27-74(47)57(86)39(61)20-13-26-65-59(63)64/h5-10,16-19,35-36,39-47,76H,11-15,20-34,60-61H2,1-4H3,(H2,62,78)(H,66,80)(H,67,84)(H,68,77)(H,69,81)(H,70,85)(H,71,82)(H,72,83)(H,73,79)(H4,63,64,65)/t36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey: HMZBUUAKDIVOFX-KWWDQKRUSA-N