Details of the Drug

General Information of Drug (ID: DMIAYTP)

Drug Name

Ac-Lys-[Leu(8)]-des-Arg(9)-BK

Synonyms

4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE; AC1L1GFH; CTK5I6002; 4-(2-amino-4-oxo-4h-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3ah)-one; 4-(2-amino-5-oxoimidazol-4-yl)-2-bromo-4,5,6,7-tetrahydro-3aH-pyrrolo[2,3-c]azepin-8-one; (3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one

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): 0

Molecular Weight (mw)

324.13

Logarithm of the Partition Coefficient (xlogp)

-0.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H10BrN5O2
IUPAC Name: 4-(2-amino-5-oxoimidazol-4-yl)-2-bromo-4,5,6,7-tetrahydro-3aH-pyrrolo[2,3-c]azepin-8-one
Canonical SMILES: C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br
InChI: InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)
InChIKey: QPCBNXNDVYOBIP-UHFFFAOYSA-N