Details of the Drug

General Information of Drug (ID: DM4CIKA)

Drug Name

RDP58

Synonyms

Delmitide; RDP58; RDP-58; UNII-5759XTJ706; 5759XTJ706; Delmitide [INN]; Allotrap-1258; Allotrap 1258; 287096-87-1; AC1L55WS; AC1Q5JM9; (2r)-2-[[(2r)-2-[[(2r)-2-[[(2r)-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-n-[(1r)-1-[[(1r)-1-[[(1r)-1-[[(1r)-1-[[2-[[(1r)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]hexanamide; RDP 58; RSP-58; SCHEMBL18758870; D-Tyrosinamide, D-arginyl-D-norleucyl-D-norleucyl-D-n

Indication

Disease Entry	ICD 11	Status	REF
Diarrhea	ME05.1	Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1228.6

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

47

Hydrogen Bond Donor Count (hbonddonor)

16

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C59H105N17O11
IUPAC Name: (2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
Canonical SMILES: CCCC[C@H](C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@H](CCCC)C(=O)NCC(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)N
InChI: InChI=1S/C59H105N17O11/c1-7-13-22-40(51(81)68-36-48(78)69-47(49(61)79)35-37-29-31-38(77)32-30-37)71-53(83)42(24-15-9-3)73-55(85)44(26-17-11-5)75-57(87)46(28-20-34-67-59(64)65)76-56(86)45(27-18-12-6)74-54(84)43(25-16-10-4)72-52(82)41(23-14-8-2)70-50(80)39(60)21-19-33-66-58(62)63/h29-32,39-47,77H,7-28,33-36,60H2,1-6H3,(H2,61,79)(H,68,81)(H,69,78)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,84)(H,75,87)(H,76,86)(H4,62,63,66)(H4,64,65,67)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m1/s1
InChIKey: SFGFYNXPJMOUHK-PKAFTLKUSA-N