General Information of the Compound
Compound ID
CP0374524
Compound Name
2-(2-methyl-1,3-dioxolan-2-yl)-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)acetic acid
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Structure
Formula
C26H26N2O7
Molecular Weight
478.501
Canonical SMILES
CC1(OCCO1)C(N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(O)=O
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InChI
InChI=1S/C26H26N2O7/c1-26(34-14-15-35-26)22(24(30)31)28-19(13-12-17-8-4-2-5-9-17)21(23(28)29)27-20(16-33-25(27)32)18-10-6-3-7-11-18/h2-13,19-22H,14-16H2,1H3,(H,30,31)/b13-12+/t19-,20-,21+,22?/m1/s1
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InChIKey
ZLKDFFMDPZQNPN-FKXRIMIFSA-N
Physicochemical Property
logP
2.6889
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
105.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 14306034
ChEMBL ID
CHEMBL390224
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: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 5000 nM
   TI
   LI
   LO
   TS