General Information of the Compound
Compound ID
CP0283841
Compound Name
Butyl-ethyl-[2,5,6-trimethyl-7-(2,4,6-trimethyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-amine
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Synonyms
157284-96-3
7H-Pyrrolo(2,3-d)pyrimidin-4-amine, N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-
AC1L433C
AKOS030559812
Antalarmin
BDBM50074501
CHEBI:139557
CHEMBL296641
DTXSID50166241
GTPL3489
LS-139513
N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[3,2-e]pyrimidin-4-amine
N-butyl-N-ethyl-7-mesityl-2,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
NCGC00165732-01
NCI60_039940
NSC-715590
NSC715590
SCHEMBL466243
ZINC1539136
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Structure
Formula
C24H34N4
Molecular Weight
378.564
Canonical SMILES
CCCCN(CC)c1nc(C)nc2n(c(C)c(C)c12)-c1c(C)cc(C)cc1C
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InChI
InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
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InChIKey
IXPROWGEHNVJOY-UHFFFAOYSA-N
CAS
157284-96-3
Physicochemical Property
logP
5.89742
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
33.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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).

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PubChem ID
CID: 177990
SID: 14829248
ChEMBL ID
CHEMBL296641
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 18.62 nM
   TI
   LI
   LO
   TS
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 0.84 nM
   TI
   LI
   LO
   TS
CL000041 LTK- Mus musculus (Mouse)  2
1
Ki = 2.512 nM
   TI
   LI
   LO
   TS
2
Ki = 3.1 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Antalarmin )
Drug Name Antalarmin
Indication
Depression
Terminated
Target(s)
Corticotropin-releasing factor receptor 1 (CRHR1)
Antagonist