Details of the Drug

General Information of Drug (ID: DM6PA1S)

Drug Name

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

Synonyms

CHEMBL396426; Arg-Pro-Lys-Pro-Ala-Gln-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)

1290.6

Logarithm of the Partition Coefficient (xlogp)

-1.2

Rotatable Bond Count (rotbonds)

39

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C61H95N17O12S
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-N-[(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]pentanediamide
Canonical SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)N)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/C61H95N17O12S/c1-36(2)32-44(55(85)72-41(51(65)81)26-31-91-4)71-50(80)35-69-53(83)45(33-38-16-7-5-8-17-38)75-56(86)46(34-39-18-9-6-10-19-39)76-54(84)42(24-25-49(64)79)73-52(82)37(3)70-57(87)47-22-15-30-78(47)60(90)43(21-11-12-27-62)74-58(88)48-23-14-29-77(48)59(89)40(63)20-13-28-68-61(66)67/h5-10,16-19,36-37,40-48H,11-15,20-35,62-63H2,1-4H3,(H2,64,79)(H2,65,81)(H,69,83)(H,70,87)(H,71,80)(H,72,85)(H,73,82)(H,74,88)(H,75,86)(H,76,84)(H4,66,67,68)/t37-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey: VWZGDJIFNOBMMB-DYIQZKFVSA-N