General Information of the Compound
Compound ID
CP0308646
Compound Name
MILVETEROL
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Synonyms
652990-07-3
BDBM50419652
BMKINZUHKYLSKI-DQEYMECFSA-N
CHEMBL1940832
DTXSID30215640
LGY1VQ9622
Milveterol
Milveterol [INN]
SCHEMBL265694
UNII-LGY1VQ9622
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Structure
Formula
C25H29N3O4
Molecular Weight
435.524
Canonical SMILES
O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1
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InChI
InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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InChIKey
BMKINZUHKYLSKI-DQEYMECFSA-N
CAS
652990-07-3
Physicochemical Property
logP
2.9717
Rotatable Bonds
12
Heavy Atom Count
32
Polar Areas
113.85
Hydrogen Bond Donor Count
6
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).

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PubChem ID
CID: 9892481
SID: 16714686
ChEMBL ID
CHEMBL1940832
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: PT01494, Beta-2 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000612 BEAS-2B
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.5012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Milveterol )
Drug Name Milveterol
Company GSK
Indication
Asthma
Discontinued in Phase 2
Target(s)
Adrenergic receptor beta-2 (ADRB2)
 Target Info 
Agonist