Details of the Drug

General Information of Drug (ID: DMLBHXN)

Drug Name

1,4-bis-(Dmt-Tic-amino)butane

Synonyms

CHEMBL370197; 1,4-bis-(Dmt-Tic-amino)butane

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): 3

Molecular Weight (mw)

789

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C46H56N6O6
IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[4-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCCNC(=O)C4CC5=CC=CC=C5CN4C(=O)[C@H](CC6=C(C=C(C=C6C)O)C)N)N)C)O
InChI: InChI=1S/C46H56N6O6/c1-27-17-35(53)18-28(2)37(27)23-39(47)45(57)51-25-33-13-7-5-11-31(33)21-41(51)43(55)49-15-9-10-16-50-44(56)42-22-32-12-6-8-14-34(32)26-52(42)46(58)40(48)24-38-29(3)19-36(54)20-30(38)4/h5-8,11-14,17-20,39-42,53-54H,9-10,15-16,21-26,47-48H2,1-4H3,(H,49,55)(H,50,56)/t39-,40-,41?,42?/m0/s1
InChIKey: JSRJJBASKHLXAZ-YZNAZWRISA-N