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Oprea1_300984 - Compound Summary (CID 100108)


BioActivity Results:
Tested in BioAssays: All: 5   Inactive: 5
BioActivity Summary: This Compound   with Similar Compounds

AID: 1044 Source: The Scripps Research Institute Molecular Screening Center
Primary cell-based high-throughput screening assay to identify agonists of Sphingosine 1-Phosphate receptor 1 (S1P1)

AID: 833 Source: The Scripps Research Institute Molecular Screening Center
Primary Cell Based High Throughput Screening Assay for Agonists of GALR2

AID: 811 Source: The Scripps Research Institute Molecular Screening Center
Primary Cell Based High Throughput Screening Assay for Inhibitors of TLR4-MyD88 binding

AID: 330 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice

more ...

Depositor-Supplied Synonyms: (Total: 10)
Sort:
Oprea1_300984
NSC334296
EINECS 252-660-6
CID100108
RJC 04012
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]alanine
N-((9H-Fluoren-9-ylmethoxy)carbonyl)-L-alanine
L-Alanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
SR-01000645470-1
35661-39-3


Properties Computed from Structure:
Molecular Weight311.33188 [g/mol]
Molecular FormulaC18H17NO4
XLogP3-AA3.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass311.115758
MonoIsotopic Mass311.115758
Topological Polar Surface Area75.6
Heavy Atom Count23
Formal Charge0
Complexity430
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Canonical SMILES: CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI: InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-
7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)
InChIKey: QWXZOFZKSQXPDC-UHFFFAOYSA-N


Compound Information:
CID 100108   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 8 Links
Same, Isotopes: 3 Links

Similar Compounds: 827 Links
Similar Conformers: 399 Links    View Conformers


Substance Information:
Substances:
    All: 14 Links
    Same structure: 12 Links
    Mixture: 2 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   ChemBank ( 1 )
SID 47589669 - External ID: Oprea1_300984
   DiscoveryGate ( 1 )
SID 10231085 - External ID: 100108
   DTP/NCI ( 1 )
SID 459991 - External ID: 334296
   NextBio ( 1 )
SID 50415040 - External ID: 100108

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 16951818 - External ID: 01510605

NIH Molecular Libraries: 1 Link
   The Scripps Research Institute Molecular Screening Center ( 1 )
SID 26534525 - External ID: SR-01000645470-1

Physical Properties: 2 Links
   ChemExper Chemical Directory ( 1 )
   NIST ( 1 )
SID 10429105 - External ID: 2846013947

Substance Vendors: 3 Links
   Ambinter ( 1 )
SID 48838453 - External ID: RJC 04012
   ChemExper Chemical Directory ( 1 )
   ChemSpider ( 1 )
SID 44430273 - External ID: 90464

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 5035680 - External ID: 4259069

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 677494 - External ID: 035661393
     

2D

3D
Compound ID100108
Molecular Weight311.33188 [g/mol]
Molecular FormulaC18H17NO4
XLogP3-AA3.1
H-Bond Donor2
H-Bond Acceptor4


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