Details of the Drug

General Information of Drug (ID: DMR01WE)

Drug Name

BILD-1351

Synonyms

BILD-1351-SE

Indication

Disease Entry	ICD 11	Status	REF
Herpes simplex virus infection	1F00	Terminated	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

705

Logarithm of the Partition Coefficient (xlogp)

6.8

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C39H68N4O7
IUPAC Name: 1-[(1S)-1-[[(2R,5S)-5-[[(2S,6R)-2,6-dimethylcyclohexyl]carbamoylamino]-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Canonical SMILES: CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@@H](CC(=O)[C@H](C(C)(C)C)NC(=O)NC2[C@@H](CCC[C@@H]2C)C)CC(=O)C(C)(C)C
InChI: InChI=1S/C39H68N4O7/c1-13-27(36(4,5)6)40-33(47)31(39(34(48)49)19-14-15-20-39)42-32(46)25(22-28(45)37(7,8)9)21-26(44)30(38(10,11)12)43-35(50)41-29-23(2)17-16-18-24(29)3/h23-25,27,29-31H,13-22H2,1-12H3,(H,40,47)(H,42,46)(H,48,49)(H2,41,43,50)/t23-,24+,25-,27+,29?,30+,31+/m0/s1
InChIKey: BICMJCLCIQRONK-CVXWQFLKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus Ribonucleoside-diphosphate reductase (HSV RIR1)	TTMJX4U	RIR1_HHV11	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006827)
2	The antiviral activity of the ribonucleotide reductase inhibitor BILD 1351 SE in combination with acyclovir against HSV type-1 in cell culture. Antiviral Res. 1998 Jul;39(1):35-46.