General Information of the Compound
Compound ID
CP0057542
Compound Name
BHAP deriv.
    Show/Hide
Synonyms
(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE
(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide)
1-(3-((1-Methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine
1-(5-Methanesulphonamido)-1H-indol-2-yl-carbonyl)-4-[3-(isopropylamino)-2-pyridinyl]piperaz
2-(4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine
BHAP-U 90152
DELAVIRDINE MESYLATE
DLV
Delavirdine
Delavirdine (*Mesylate salt*)
Delavirdine (INN)
Delavirdine [INN]
Delavirdine(U-90152) & .a.IFN
N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide
N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide
N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
N-{2-[(4-{3-[(1-methylethyl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide
N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide
PNU-90152-T
Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-& alpha-Interferon
Rescriptor
Rescriptor (TM);Rescriptor (TN)
SPP
U 90152
U-90152
U-90152S
U90152S (*Mesylate salt*)
    Show/Hide
Structure
Formula
C22H28N6O3S
Molecular Weight
456.572
Canonical SMILES
CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
    Show/Hide
InChI
InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
    Show/Hide
InChIKey
WHBIGIKBNXZKFE-UHFFFAOYSA-N
CAS
136817-59-9
Physicochemical Property
logP
2.7171
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
110.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 5625
SID: 14857955
ChEMBL ID
CHEMBL593
DrugBank ID
DB00705
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00005, Reverse transcriptase/RNaseH
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000247 MT-4
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 76 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 > 23000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8 nM
2 IC50 = 9 nM
3 IC50 = 21 nM
4 IC50 = 36 nM
5 IC50 = 56 nM
6 IC50 = 170 nM
7 IC50 = 260 nM
8 IC50 = 394.244037 nM
9 IC50 = 422 nM
10 IC50 = 657.073395 nM
11 IC50 = 1100 nM
12 IC50 = 1200 nM
13 IC50 = 1500 nM
14 IC50 = 4292.879515 nM
15 IC50 = 6660 nM
16 IC50 = 8300 nM
17 IC50 = 8320 nM
18 IC50 = 18000 nM
Clinical Information about the Compound
Drug 1 ( Delavirdine )
Drug Name Delavirdine
Company Pfizer Pharmaceuticals
Indication
Human immunodeficiency virus infection
Approved