General Information of the Compound
Compound ID
CP0397300
Compound Name
4-chloro-N-[[(2R,3R)-8-(cyclohexanecarbonylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzamide
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Structure
Formula
C30H38ClN3O5
Molecular Weight
556.103
Canonical SMILES
C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O
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InChI
InChI=1S/C30H38ClN3O5/c1-19-16-34(20(2)18-35)30(38)25-15-24(32-28(36)21-7-5-4-6-8-21)13-14-26(25)39-27(19)17-33(3)29(37)22-9-11-23(31)12-10-22/h9-15,19-21,27,35H,4-8,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m1/s1
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InChIKey
KOSHVSUTRJPFSQ-DVHCVUMVSA-N
Physicochemical Property
logP
4.8511
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
99.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 56832485
ChEMBL ID
CHEMBL2358493
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: PT06200, Scavenger receptor class B member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 25000 nM
   TI
   LI
   LO
   TS