Details of the Drug

General Information of Drug (ID: DMUGO9M)

Drug Name

Ac-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2

Synonyms

CHEMBL274874; Ac-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2; Acetyl-GRP(20-27); BDBM50012306; ZINC169366208

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

991.2

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

28

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C46H66N14O9S
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
Canonical SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C
InChI: InChI=1S/C46H66N14O9S/c1-24(2)14-34(43(66)57-33(40(47)63)12-13-70-7)58-45(68)37(17-30-20-49-23-53-30)56-38(62)21-51-46(69)39(25(3)4)60-41(64)26(5)54-42(65)35(15-28-18-50-32-11-9-8-10-31(28)32)59-44(67)36(55-27(6)61)16-29-19-48-22-52-29/h8-11,18-20,22-26,33-37,39,50H,12-17,21H2,1-7H3,(H2,47,63)(H,48,52)(H,49,53)(H,51,69)(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,68)(H,59,67)(H,60,64)/t26-,33-,34-,35-,36-,37-,39-/m0/s1
InChIKey: PESSCGOLEUORDO-IFIOYJEKSA-N