Details of the Drug

General Information of Drug (ID: DMMP0D8)

Drug Name

Ac-His-DPhe-Arg-Trp-NH2

Synonyms

Ac-His-Phe-Arg-Trp-NH2; CHEMBL50056; Ac-His-Phe-Arg-Trp-NH(2); L-Tryptophanamide, N-acetyl-L-histidyl-L-phenylalanyl-L-arginyl-; Ac-His-D-Phe-Arg-D-Trp-NH2; CTK0D4815; 2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid [1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide; 110392-38-6; BDBM50034910; (S)-2-{(S)-2-[(S)-2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid [(S)-1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

685.8

Logarithm of the Partition Coefficient (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C34H43N11O5
IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
Canonical SMILES: CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N
InChI: InChI=1S/C34H43N11O5/c1-20(46)42-29(16-23-18-38-19-41-23)33(50)45-28(14-21-8-3-2-4-9-21)32(49)43-26(12-7-13-39-34(36)37)31(48)44-27(30(35)47)15-22-17-40-25-11-6-5-10-24(22)25/h2-6,8-11,17-19,26-29,40H,7,12-16H2,1H3,(H2,35,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,36,37,39)/t26-,27-,28+,29-/m0/s1
InChIKey: DFCJPPDAOZROBS-FKWFRFQNSA-N