General Information of the Compound
Compound ID
CP0449209
Compound Name
(7R,9R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-8,9,10,11-tetrahydro-7H-1,7,11a-triaza-cycloocta[b]naphthalene-6,12-dione
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Synonyms
(Ar,9R)-7-(3,5-bis(trifluoromethyl)benzyl)-8,9,10,11-tetrahydro-9-methyl-5-(4-methylphenyl)-7H-(1,4)diazocino(2,1-g)(1,7)naphthyridine-6,13-dione
7H-(1,4)Diazocino(2,1-g)(1,7)naphthyridine-6,13-dione, 7-((3,5-bis(trifluoromethyl)phenyl)methyl)-8,9,10,11-tetrahydro-9-methyl-5-(4-methylphenyl)-, (9R)-
BDBM50081420
CHEMBL339486
GTPL9329
QRT7W0TL6X
SCHEMBL122948
TAK 637
TAK-637
TAK637
UNII-QRT7W0TL6X
compound (aR,9R)-8b [PMID: 10508446]
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Structure
Formula
C30H25F6N3O2
Molecular Weight
573.537
Canonical SMILES
C[C@@H]1CCn2c(c(-c3ccc(C)cc3)c3cccnc3c2=O)C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1
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InChI
InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1
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InChIKey
LDXQLWNPGRANTO-GOSISDBHSA-N
Physicochemical Property
logP
7.09172
Rotatable Bonds
3
Heavy Atom Count
41
Polar Areas
55.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
41

"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: 9894349
SID: 14911205
ChEMBL ID
CHEMBL339486
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: PT01410, Substance-P receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.45 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( TAK-637 )
Drug Name TAK-637
Company Takeda
Indication
Depression
Discontinued in Phase 2
Target(s)
Substance-P receptor (TACR1)
 Target Info 
Antagonist